Information card for entry 2018487

Structure parameters

• Chemical name: 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate
• Formula: C14 H10 N2 O8
• Calculated formula: C14 H10 N2 O8
• SMILES: O=C(O)c1nc2c(cc1)C(=O)C(=O)c1c2nc(cc1)C(=O)O.O.O
• Title of publication: Synthesis and supramolecular networks of 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate and its first coordination compound <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid-κ^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride dihydrate
• Authors of publication: Jin, Shuang; Wen, Mei-Feng; Liu, Lu-Fang; Gao, Ming-Juan; Wu, Jian-Zhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m135 - m138
• a: 7.206 ± 0.002 Å
• b: 15.968 ± 0.006 Å
• c: 13.055 ± 0.003 Å
• α: 90°
• β: 115.049 ± 0.013°
• γ: 90°
• Cell volume: 1360.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes