Information card for entry 2202203

Structure parameters

• Common name: 1,10-Phenanthroline-5,6-dione hydrogen bromide
• Chemical name: 5,6-Dioxo-1,10-phenanthrolin-1-ium bromide
• Formula: C12 H7 Br N2 O2
• Calculated formula: C12 H7 Br N2 O2
• SMILES: [Br-].O=C1c2c([nH+]ccc2)c2ncccc2C1=O
• Title of publication: 5,6-Dioxo-1,10-phenanthrolin-1-ium bromide at 120K
• Authors of publication: Bomfim, João A. S.; Filgueiras, Carlos A. L.; Howie, R. Alan; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o244 - o246
• a: 14.2379 ± 0.0003 Å
• b: 6.2978 ± 0.0001 Å
• c: 12.311 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1103.9 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes