Crystallography Open Database

Information card for entry 4517098

Preview

Coordinates	4517098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cl N O2
Calculated formula	C14 H10 Cl N O2
Title of publication	Orientational Disorder of (trans)-4-Chloro-4′-nitrostilbene: A Detailed Analysis by Single Crystal X-ray Diffraction
Authors of publication	Behrnd, Norwid-Rasmus; Labat, Gaël; Venugopalan, Paloth; Hulliger, Jürg; Bürgi, Hans-Beat
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	1
Pages of publication	52
a	3.9241 ± 0.0002 Å
b	12.9719 ± 0.0008 Å
c	12.2347 ± 0.0007 Å
α	90°
β	93.228 ± 0.003°
γ	90°
Cell volume	621.8 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1 (a,b,c-1/4)
Hall space group symbol	P 2ybc
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
239740 (current)	2019-11-24	cif/ Adding structures of 4517097, 4517098, 4517099, 4517100, 4517101, 4517102, 4517103, 4517104, 4517105, 4517106, 4517107, 4517108, 4517109, 4517110, 4517111, 4517112, 4517113, 4517114, 4517115, 4517116, 4517117, 4517118, 4517119, 4517120, 4517121, 4517122, 4517123 via cif-deposit CGI script.	4517098.cif