Crystallography Open Database

Information card for entry 7157149

Preview

Coordinates	7157149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 S
Calculated formula	C22 H16 N2 S
Title of publication	Benzochalcogendiazole-based conjugated molecules: investigating the effects of substituents and heteroatom juggling.
Authors of publication	Patel, Heta A.; Bhanvadia, Viraj J.; Mande, Hemant M.; Zade, Sanjio S.; Patel, Arun L.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	43
Pages of publication	9467
a	9.6081 ± 0.0003 Å
b	15.136 ± 0.0004 Å
c	11.7745 ± 0.0003 Å
α	90°
β	101.041 ± 0.003°
γ	90°
Cell volume	1680.65 ± 0.08 Å³
Cell temperature	199.94 ± 0.12 K
Ambient diffraction temperature	199.94 ± 0.12 K
Number of distinct elements	4
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	0.0829
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225311 (current)	2019-11-08	cif/ Updating files of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 Original log message: Adding full bibliography for 7157149--7157156.cif.	7157149.cif
219381	2019-10-16	cif/ Adding structures of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 via cif-deposit CGI script.	7157149.cif