Crystallography Open Database

Information card for entry 4033641

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Structure parameters

Formula	C14 H9 N O2 S
Calculated formula	C14 H9 N O2 S
SMILES	s1c(ccc1)C(=O)/C=C/1NC(=O)c2c1cccc2
Title of publication	Development of a Class of Easily Scalable, Electron-Deficient, Core-Extended Benzo-Fused Azadipyrromethene Derivatives ("MB-DIPY").
Authors of publication	Zatsikha, Yuriy V.; Shamova, Liliya I.; Blesener, Tanner S.; Kuzmin, Ilya A.; Germanov, Yaroslaw V.; Herbert, David E.; Nemykin, Victor N.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	13.0608 ± 0.0006 Å
b	7.6252 ± 0.0004 Å
c	23.3828 ± 0.0012 Å
α	90°
β	102.587 ± 0.002°
γ	90°
Cell volume	2272.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1082
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033641.cif
219626	2019-10-28	cif/ Adding structures of 4033639, 4033640, 4033641, 4033642, 4033643, 4033644, 4033645 via cif-deposit CGI script.	4033641.cif