<i>Mercury 4.0</i>: from visualization to analysis, design and prediction

Macrae, Clare F.; Şovago, Ioana; Cottrell, Simon J.; Galek, Peter T. A.; McCabe, Patrick; Pidcock, Elna; Platings, Michael; Shields, Gregory P.; Stevens, Joanna S.; Towler, Matthew; Wood, Peter A.

doi:10.1107/s1600576719014092

Cited by 3,450 publications

(2,967 citation statements)

References 53 publications

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“…Computer programs: APEX3 and SAINT(Bruker, 2016), SHELXT2014/5 (Sheldrick, 2015a), SHELXL2016/6 (Sheldrick, 2015b), ORTEP-3 for Windows(Farrugia, 2012); Mercury(Macrae et al, 2020) and publCIF(Westrip, 2010).…”

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confidence: 99%

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

et al. 2020

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The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.

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confidence: 99%

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

et al. 2020

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“…Figure presenting the molecular structure were made using the Diamond and Mercury programs , . Crystal data, data collection and structure refinement details are summarized in Table S1.…”

Section: Methodsmentioning

confidence: 99%

Versatile Binding Modes of Chiral Macrocyclic Amine towards Rare Earth Ions

et al. 2020

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Depending on the reaction conditions, the enantiopure macrocycle H3L containing three phenolic units is able to form mono‐ and trinuclear coordination compounds with rare earth metal ions. In these complexes this macrocycle can act as protonated H4L+, neutral H3L, monodeprotonated H2L–, bis‐deprotonated HL2– or tris‐deprotonated L3– ligand. X‐ray crystal structure of the Y(III) derivative of the protonated macrocycle shows highly folded conformation of the ligand with N2O3 set of donor atoms, while the structure of the Y(III) complex of the monodeprotonated macrocycle shows more regular helically twisted conformation of the ligand. Under basic conditions trinuclear complexes of the type [M3L(OH)2] are formed with most of rare earth ions, where the macrocycle acts as N6O3 ligand. This type of complex is not formed for the La(III) and Ce(III) ions of the largest radii within the lanthanide(III) series, instead trinuclear complexes of the type [M3L2] are formed. The X‐ray crystal structures of La(III) complex with fully deprotonated or bis‐deprotonated macrocycles indicate that each macrocyclic unit binds only two metal ions, while one of them is shared by two macrocycles.

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“…Thermal motion of disordered solvent and the nitro-phenyl group results in somehow high values of refinement parameters (see Table 1). The figures were generated using Mercury CSD 3.6 [55]. Crystallographic data for NDBF were deposited with the Cambridge Crystallographic Data Centre and can be obtained via https://www.ccdc.cam.ac.uk/structures/.…”

Section: X-ray Crystallographymentioning

confidence: 99%

A Novel DR/NIR T-Shaped AIEgen: Synthesis and X-Ray Crystal Structure Study

et al. 2020

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We developed a new benzodifuran derivative as the condensation product between 2,6-diamino -4-(4-nitrophenyl)benzo [1,2-b:4,5-b']difuran-3,7-dicarboxylate and 3-hydroxy-2-naphthaldehyde. The intramolecular hydrogen-bond interactions in the terminal half-salen moieties produce a sterically encumbered highly conjugated main plane and a D-A-D (donor-acceptor-donor) T-shaped structure. The novel AIEgen (aggregation-induced enhanced emission generator) fulfils the requirement of RIR (restriction of intramolecular rotation) molecules. DR/NIR (deep red/near infrared) emission was recorded in solution and in the solid state, with a noteworthy photoluminescence quantum yield recorded on the neat crystals which undergo some mechanochromism. The crystal structure study of the probe from data collected at a synchrotron X-ray source shows a main aromatic plane π-stacked in a columnar arrangement.Crystals 2020, 10, 269 2 of 15 law [20][21][22] the intrinsic low band-gap of such DR/NIR emitters makes them especially vulnerable to the ACQ effect [23] due to higher vibrionic coupling between the ground and excited states. Therefore, most of the AIEgens reported emit blue and green lights. Although they are highly sought after for red OLEDs (Organic Light Emitting Diodes), night-vision devices, secured displays, optical waveguides and in the wide field of bio and chemo-sensing [24][25][26][27][28], there are fewer efficient DR/NIR (deep red/near infrared) materials. Of particular interest are AIE fluorophores with intense emission at DR/NIR region owing to their deep tissue penetration, photo-stability and minimum interference in living systems [25,29,30]. Their applications are closely related to cell imaging and DNA and protein sensing [31][32][33].Novel molecular construction of DR/NIR AIEgens can be achieved with electron donor (D) and electron acceptor (A) blocks connected through π-conjugated frameworks. The most fundamental phenomenon governing the spectroscopic properties is the intramolecular charge transfer (ICT) process from the donor to the acceptor in the excited state [34][35][36]. Intercrossed excited state between the low-lying local exciton (LE) and charge transfer (CT) exciton results from the D-A interaction. Obviously, the molecular geometry is crucial for the process.Benzodifuran derivatives have drawn attention for a wide range of biological and pharmacological applications, including antimicrobial, antiviral, analgesic and antitumor [37][38][39][40] activity. This class of heterocyclic compounds are also employed in dyes industry as pigments and in different fields of optoelectronics and photonics. Due to the excellent semiconducting properties [41,42], benzodifuran scaffolds are used as nonlinear optical materials [43], for dye sensitized solar cells [44] and in organic solar cell and transistors. Finally, as electron-rich building blocks they have a potential in the constructing of photoluminescent materials [45][46][47] Herein, we developed a new benzodifuran derivative from 2,6-diamino-4-(4-nitrophenyl) ...

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Mercury 4.0: from visualization to analysis, design and prediction

Cited by 3,450 publications

References 53 publications

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

Versatile Binding Modes of Chiral Macrocyclic Amine towards Rare Earth Ions

A Novel DR/NIR T-Shaped AIEgen: Synthesis and X-Ray Crystal Structure Study

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