Crystallography Open Database

Information card for entry 7157152

Preview

Coordinates	7157152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 N8 O S2
Calculated formula	C40 H30 N8 O S2
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	9.4466 ± 0.0004 Å
b	9.9176 ± 0.0004 Å
c	19.5777 ± 0.0009 Å
α	79.604 ± 0.004°
β	86.538 ± 0.004°
γ	70.029 ± 0.004°
Cell volume	1695.59 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	7157152.cif
219381	2019-10-16	cif/ Adding structures of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 via cif-deposit CGI script.	7157152.cif