Information card for entry 2217227

Structure parameters

• Chemical name: 5,6-Dioxo-1,10-phenanthrolin-1-ium nitrate
• Formula: C12 H7 N3 O5
• Calculated formula: C12 H7 N3 O5
• SMILES: O=C1c2c([nH+]ccc2)c2ncccc2C1=O.O=N(=O)[O-]
• Title of publication: 5,6-Dioxo-1,10-phenanthrolin-1-ium nitrate
• Authors of publication: Abbasi, Alireza; Badiei, Alireza; Tarighi, Sara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o290 - o290
• a: 14.486 ± 0.0019 Å
• b: 12.5177 ± 0.0013 Å
• c: 13.4535 ± 0.0016 Å
• α: 90°
• β: 101.72 ± 0.012°
• γ: 90°
• Cell volume: 2388.7 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes