Information card for entry 2239360

Structure parameters

• Chemical name: 1,10-Phenanthroline-5,6-dione ethanol monosolvate
• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: O=C1C(=O)c2cccnc2c2c1cccn2.CCO
• Title of publication: 1,10-Phenanthroline-5,6-dione ethanol monosolvate
• Authors of publication: Dai, Jing-Wei; Li, Zhao-Yang; Sato, Osamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o573
• a: 7.3064 ± 0.0015 Å
• b: 9.1055 ± 0.0018 Å
• c: 9.7291 ± 0.0019 Å
• α: 96.47 ± 0.03°
• β: 101.68 ± 0.03°
• γ: 109.83 ± 0.03°
• Cell volume: 584.6 ± 0.3 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes