Information card for entry 2209875

Structure parameters

• Chemical name: 1,10-phenanthrolinium‒2,4,5-tricarboxybenzoate‒2,5-dicarboxybenzene- 1,4-dicarboxylate (2/1/0.5)
• Formula: C78 H50 N8 O24
• Calculated formula: C78 H50 N8 O24
• SMILES: [nH+]1cccc2ccc3cccnc3c12.O=C(c1c(C(=O)O)cc(C(=O)[O-])c(C(=O)O)c1)[O-].c1ccc2ccc3c(nccc3)c2[nH+]1.O=C(O)c1c(C(=O)[O-])cc(c(c1)C(=O)O)C(=O)O.c1ccc2ccc3cccnc3c2[nH+]1.c1ccc2ccc3cccnc3c2[nH+]1.O=C(O)c1c(C(=O)[O-])cc(c(c1)C(=O)O)C(=O)O
• Title of publication: A proton-transfer compound: 1,10-phenanthrolinium‒2,4,5-tricarboxybenzoate‒2,5-dicarboxybenzene-1,4-dicarboxylate (4/2/1)
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3174 - o3176
• a: 8.6993 ± 0.0008 Å
• b: 13.507 ± 0.0014 Å
• c: 15.1719 ± 0.0016 Å
• α: 107.075 ± 0.005°
• β: 101.375 ± 0.005°
• γ: 104.174 ± 0.005°
• Cell volume: 1581.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0751
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes