Crystallography Open Database

Information card for entry 8107704

Preview

Coordinates	8107704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 Cl0 N2 S
Calculated formula	C24 H14 N2 S
SMILES	C(=N\c1ccc2c3c1ccc1c3c(ccc1)cc2)/c1nc2ccccc2s1
Title of publication	Crystal structure of (E)-1-(benzo[d]thiazol-2-yl)-N-(4,5-dihydropyren-2-yl)methanimine, C24H16N2S
Authors of publication	Shen, Lingyi; Gong, Qianjin; Xu, Na; Xu, Xiaoling; Jiang, Mengna; Zhao, Jiang; Huang, Ya-Li; Wang, Zhi-Yong; Zhang, Qi-Long
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1209 - 1210
a	18.443 ± 0.002 Å
b	4.0161 ± 0.0006 Å
c	23.396 ± 0.004 Å
α	90°
β	99.246 ± 0.006°
γ	90°
Cell volume	1710.4 ± 0.4 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
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	0.0771
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
287966 (current)	2023-12-04	cif/ Adding structures of 8107704 via cif-deposit CGI script.	8107704.cif