Information card for entry 2205192

Structure parameters

• Chemical name: 1,10-Phenanthrolin-1-ium 2-carboxy-4-nitrobenzoate
• Formula: C20 H13 N3 O6
• Calculated formula: C20 H13 N3 O6
• SMILES: O=C(O)c1c(ccc(N(=O)=O)c1)C(=O)[O-].[nH+]1cccc2ccc3cccnc3c12
• Title of publication: 1,10-Phenanthrolin-1-ium 2-carboxy-4-nitrobenzoate
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o431 - o433
• a: 6.328 ± 0.002 Å
• b: 7.696 ± 0.003 Å
• c: 35.175 ± 0.012 Å
• α: 90°
• β: 92.678 ± 0.006°
• γ: 90°
• Cell volume: 1711.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes