4-Bromobiphenyl; an ordered crystal with a structure similar to that of biphenyl

Brock, Carolyn Pratt

doi:10.1107/s0567740880005043

Cited by 17 publications

(9 citation statements)

References 12 publications

(14 reference statements)

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“…The value of torsion angle along C1-C1′ in the present case is 37⋅5°. The dihedral angle between the planes of two phenyl rings is 38⋅1(2)° and it is quite close to the value of 42° (Brock 1980).…”

Section: Resultssupporting

confidence: 66%

“…During the past few years, a vast amount of data on substituted biphenyl and its derivatives have appeared in the literature (Cailleau et al 1979;Brock 1980;Sutherland and Rawas 1983;Brock and Haller 1984a,b;Sutherland et al 1985;Brock and Morelan 1986;Sutherland and Ali-Adib 1986;Brock and Minton 1989;Sekine et al 1994) and these systems have also been extensively studied because of differences found in the inter ring torsion angle, φ (Hargreaves and Rizvi 1962;Delugeard 1976, 1977;Brock and Minton 1989;Reboul et al 1993;Pilati et al 2001). There appears to be no well documented study which could lay emphasis on single crystal growth, X-ray structure determination and analysis of packing interactions in this class of materials.…”

Section: Introductionmentioning

confidence: 99%

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X-ray structure determination and analysis of hydrogen interactions in 3, 3′-dimethoxybiphenyl

2004

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The crystal structure of 3,3′ ′-dimethoxybiphenyl has been determined by X-ray diffraction methods with an aim of describing the hydrogen interaction in biphenyl derivatives. The title compound crystallizes in monoclinic space group P2 1 /c with unit cell dimensions, a = 7⋅ ⋅706(1), b = 11⋅ ⋅745(2), c = 12⋅ ⋅721(2) Å, β β = 92⋅ ⋅31(1)°, Z = 4 and its structure has been refined up to the reliability index of 3⋅ ⋅8%. The average torsion angle about the interring CC bond is 37⋅ ⋅5°. The O1 and O1′ ′ atoms of the methoxy group are deviated by 0⋅ ⋅046(1) Å and 0⋅ ⋅234(1) Å from the mean planes of respective rings. The crystal cohesion is pronounced due to three-intermolecular C-H… …O hydrogen bonds.

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Section: Resultssupporting

confidence: 66%

Section: Introductionmentioning

confidence: 99%

X-ray structure determination and analysis of hydrogen interactions in 3, 3′-dimethoxybiphenyl

2004

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“…11 The solid phase of this compound at 152 K shows an ordered crystalline structure ͑orthorhombic, Pna2 1 ͒ with eight molecules in the unit cell. The dihedral angle for the molecules in the crystal can assume two possible values: 20.4°or 17.8°.…”

Section: Discussionmentioning

confidence: 98%

Partial disorder and molecular motion of 4-chlorobiphenyl studied byCl35NQR and Raman spectroscopy

et al. 1996

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Pulsed 35 Cl nuclear quadrupole resonance ͑NQR͒ and Raman spectroscopy studies were performed to get information about the structural and dynamic thermal behavior of the 4-chlorobiphenyl. NQR measurements of the line shape and the spin-lattice relaxation time ͑T 1 ͒ were obtained in the temperature range 80-320 K. An inhomogeneously broadened NQR line shape was observed, suggesting a disordered structure in all the scanned temperature range. The disorder may be of conformational type, tentatively associated with a random distribution of dihedral angle values of the molecules in the crystal. Anomalously short T 1 values, nearly temperature independent, were measured for temperatures lower than 200 K. For higher temperatures, a dynamical mechanism enhances the spin-lattice relaxation. The T 1 values follow an Arrhenius type law, with an activation energy of 26Ϯ1 K J/mol. The effects of this dynamical process are observed in the temperature behavior of the NQR frequencies between 150 and 200 K. Raman measurements between 4.5 and 300 K show an anomalous temperature behavior in the 80 cm Ϫ1 frequency zone. The thermally activated process could be assigned to hidden rotations of phenyl rings between close equilibrium dihedral angle values.

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“…The studies of the series of biphenyl derivatives have attracted considerable attention for some time now. This included the para-monosubstituted derivatives 4-bromobiphenyl (Brock, 1980) and 4-hydroxylbiphenyl (Brock & Haller, 1980), as well as some para-disubstituted derivatives such as 4,4′-dibromobiphenyl (Mohamed et al, 2003), 4,4′-iodocyanobiphenyl (Britton & Gleason, 1991) and 4,4′-dicyanobiphenyl (Britton & Young, 2003). Particular interest has been shown in their packing motifs as well as the inter-ring dihedral angles which are found to be approximately 40° in the solid state in the majority of structures.…”

Section: S1 Commentmentioning

confidence: 99%

2-(Biphenyl-4-yl)propan-2-ol

Modau¹,

Liles²,

Rooyen³

2012

Acta Cryst E

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The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H⋯O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°.

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4-Bromobiphenyl; an ordered crystal with a structure similar to that of biphenyl

Cited by 17 publications

References 12 publications

X-ray structure determination and analysis of hydrogen interactions in 3, 3′-dimethoxybiphenyl

X-ray structure determination and analysis of hydrogen interactions in 3, 3′-dimethoxybiphenyl

Partial disorder and molecular motion of 4-chlorobiphenyl studied byCl35NQR and Raman spectroscopy

2-(Biphenyl-4-yl)propan-2-ol

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