Information card for entry 7225512

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 ų
• 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 Fobs: No