Information card for entry 7226550

Structure parameters

• Formula: C15 H11 N3 O6
• Calculated formula: C15 H11 N3 O6
• SMILES: c1cccc2c1[nH]c[nH+]2.c1(c(cccc1C(=O)O)N(=O)=O)C(=O)[O-]
• Title of publication: Crystal growth and physical properties of the organic salt benzimidazolium 3-nitrophthalate
• Authors of publication: Mekala, R.; Mani, Rajaboopathi; Rietveld, Ivo B.; Jagdish, P.; Mathammal, R.; Jiang, Huaidong
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 42
• Pages of publication: 8194
• a: 7.6484 ± 0.0005 Å
• b: 16.6146 ± 0.0011 Å
• c: 11.9576 ± 0.0007 Å
• α: 90°
• β: 108.111 ± 0.001°
• γ: 90°
• Cell volume: 1444.23 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No