Crystallography Open Database

Information card for entry 1543223

Preview

Coordinates	1543223.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-bromo-4'-cyano-biphenyl
Formula	C13 H8 Br N
Calculated formula	C13 H8 Br N
Title of publication	Peculiar orientational disorder in 4-bromo-4'-nitrobiphenyl (BNBP) and 4-bromo-4'-cyanobiphenyl (BCNBP) leading to bipolar crystals
Authors of publication	Burgener, Matthias; Aboulfadl, Hanane; Labat, Gaël Charles; Bonin, Michel; Sommer, Martin; Sankolli, Ravish; Wübbenhorst, Michael; Hulliger, Jürg
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	3
Pages of publication	219 - 225
a	9.5964 ± 0.0009 Å
b	14.6438 ± 0.0008 Å
c	15.5585 ± 0.0015 Å
α	90°
β	97.429 ± 0.008°
γ	90°
Cell volume	2168 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2336
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182421 (current)	2016-04-30	cif/ Adding structures of 1543220, 1543221, 1543222, 1543223 via cif-deposit CGI script.	1543223.cif