Crystallography Open Database

Information card for entry 7157150

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Structure parameters

Formula	C28 H20 N4 O4 S
Calculated formula	C28 H20 N4 O4 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	13.0978 ± 0.0006 Å
b	8.4281 ± 0.0004 Å
c	21.7783 ± 0.0009 Å
α	90°
β	103.164 ± 0.004°
γ	90°
Cell volume	2340.92 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1047
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157150.cif
225311	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.	7157150.cif
219381	2019-10-16	cif/ Adding structures of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 via cif-deposit CGI script.	7157150.cif