Crystallography Open Database

Information card for entry 2202830

2202829 << 2202830 >> 2202831

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Structure parameters

Common name	4'-Bromomethyl-2-cyanobiphenyl
Chemical name	4'-Bromomethylbiphenyl-2-carbonitrile
Formula	C14 H10 Br N
Calculated formula	C14 H10 Br N
SMILES	BrCc1ccc(cc1)c1ccccc1C#N
Title of publication	4'-Bromomethylbiphenyl-2-carbonitrile
Authors of publication	Song, Qing-Bao; Li, Yi-Zhi; Qi, Chen-Ze; Shen, Tian-Hua; Wang, Hai-Bin
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	12
Pages of publication	o1944 - o1945
a	47.219 ± 0.012 Å
b	24.229 ± 0.006 Å
c	4.1085 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4700 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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