Crystallography Open Database

Information card for entry 7225917

Preview

Coordinates	7225917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N2 O
Calculated formula	C28 H20 N2 O
SMILES	O(C)c1ccc(cc1)C(=C\c1ccc2n(c3c(c2c1)cccc3)c1ccccc1)\C#N
Title of publication	Remarkable substitution influence on the mechanochromism of cyanostilbene derivatives
Authors of publication	Zhao, He; Wang, Yongtao; Harrington, Steven; Ma, Lei; Hu, Shuzhi; Wu, Xue; Tang, Huan; Xue, Mei; Wang, Yubin
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	71
Pages of publication	66477
a	16.599 ± 0.004 Å
b	7.731 ± 0.002 Å
c	17.121 ± 0.004 Å
α	90°
β	111.991 ± 0.004°
γ	90°
Cell volume	2037.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0695
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
184441 (current)	2016-07-13	cif/ Adding structures of 7225917, 7225918, 7225919, 7225920, 7225921 via cif-deposit CGI script.	7225917.cif