Crystallography Open Database

Information card for entry 4517115

Preview

Coordinates	4517115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cl N O2
Calculated formula	C14 H9 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	3.92123 ± 0.00005 Å
b	12.96261 ± 0.00016 Å
c	12.20574 ± 0.00017 Å
α	90°
β	93.2666 ± 0.0012°
γ	90°
Cell volume	619.402 ± 0.014 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	0.0552
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	synchrotron
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.	4517115.cif