Information card for entry 2217251

Structure parameters

• Chemical name: 5,6-Dioxo-1,10-phenanthrolin-1-ium chloride
• Formula: C12 H7 Cl N2 O2
• Calculated formula: C12 H7 Cl N2 O2
• SMILES: [Cl-].O=C1c2ccc[nH+]c2c2ncccc2C1=O
• Title of publication: 5,6-Dioxo-1,10-phenanthrolin-1-ium chloride
• Authors of publication: Borel, Cedric; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o34 - o34
• a: 14.287 ± 0.0011 Å
• b: 6.2833 ± 0.0005 Å
• c: 12.0019 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1077.4 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes