Crystallography Open Database

Information card for entry 7218495

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Structure parameters

Formula	C30 H19 N5 S
Calculated formula	C30 H19 N5 S
Title of publication	Reversible mechanochromism in dipyridylamine‐substituted unsymmetrical benzothiadiazoles
Authors of publication	Misra, Rajneesh; Gautam, Prabhat; Maragani, Ramesh; Shaikh, Mobin M.
Journal of publication	RSC Adv.
Year of publication	2014
a	20.8735 ± 0.0005 Å
b	11.8292 ± 0.0003 Å
c	9.8383 ± 0.0003 Å
α	90°
β	101.978 ± 0.003°
γ	90°
Cell volume	2376.35 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0529
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218495.cif
180515	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218495.cif
125352	2014-10-15	cif/ Adding structures of 7218495 via cif-deposit CGI script.	7218495.cif