Crystallography Open Database

Information card for entry 7225512

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Structure parameters

Chemical name	Benzimidazole Phthalamide compound
Formula	C23 H17 N5 O6
Calculated formula	C23 H17 N5 O6
SMILES	C1(=O)c2ccccc2C(=O)N1O.C1(=O)c2ccccc2C(=O)N1[O-].c1([nH]c2ccccc2[nH+]1)N
Title of publication	Theoretical, photophysical and biological investigations of an organic charge transfer compound 2-aminobenzimidazolium-2-oxyisoindolate-1,3-dione-2-hydroxyisoindoline-1,3-dione
Authors of publication	Rahiman, Kalilur; Mahendiran, Dharmasivam; Gandhiraj, Vinitha; Shobana, Sugumar; Viswanathan, Vijayan; Devadasan, Velmurugan
Journal of publication	RSC Adv.
Year of publication	2016
a	8.5032 ± 0.0005 Å
b	12.9483 ± 0.0007 Å
c	18.8575 ± 0.0011 Å
α	90°
β	98.797 ± 0.003°
γ	90°
Cell volume	2051.8 ± 0.2 Å³
Cell temperature	573 ± 2 K
Ambient diffraction temperature	573 ± 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	0.0575
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225512.cif
183450	2016-06-14	cif/ Adding structures of 7225512 via cif-deposit CGI script.	7225512.cif