Crystallography Open Database

Information card for entry 7230365

Preview

Coordinates	7230365.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-3-(4-bromophenyl)-2-(pyridin-2-yl)acrylonitrile
Formula	C14 H9 Br N2
Calculated formula	C14 H9 Br N2
Title of publication	Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles
Authors of publication	Venkatesan, Perumal; Cerón, Margarita; Thamotharan, Subbiah; Robles, Fernando; Percino, M. Judith
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	19
Pages of publication	2681
a	14.4059 ± 0.0004 Å
b	3.87086 ± 0.0001 Å
c	21.199 ± 0.0005 Å
α	90°
β	104.308 ± 0.003°
γ	90°
Cell volume	1145.46 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229013 (current)	2019-11-17	cif/ Updating files of 7230365, 7230366, 7230367, 7230368, 7230369, 7230370, 7230371, 7230372, 7230373 Original log message: Adding full bibliography for 7230365--7230373.cif.	7230365.cif
207120	2018-03-27	cif/ Adding structures of 7230365, 7230366, 7230367, 7230368, 7230369, 7230370, 7230371, 7230372, 7230373 via cif-deposit CGI script.	7230365.cif