Crystallography Open Database

Information card for entry 7234423

Preview

Coordinates	7234423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 N4
Calculated formula	C46 H36 N4
SMILES	c1(ccccc1)N(c1ccccc1)c1ccc(cc1)c1c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)nc2cc(C)c(C)cc2n1
Title of publication	4-Diphenylamino-phenyl substituted pyrazine: nonlinear optical switching by protonation
Authors of publication	Liang Xu; Hai Zhu; Guankui Long; Jun Zhao; Dongsheng Li; Rakesh Ganguly; Yongxin Li; Qing-Hua Xu; Qichun Zhang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	9191 - 9196
a	6.3955 ± 0.0013 Å
b	19.271 ± 0.004 Å
c	28.78 ± 0.006 Å
α	90°
β	93.751 ± 0.006°
γ	90°
Cell volume	3539.5 ± 1.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2386
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
219131 (current)	2019-10-07	cif/ Adding structures of 7234422, 7234423, 7234424 via cif-deposit CGI script.	7234423.cif