Information card for entry 2206909

Structure parameters

• Chemical name: 1,10-Phenanthrolinium‒6-carboxypyridine-2-carboxylate‒1,10- phenanthroline‒pyridine-2,6-dicarboxylic acid‒ethanol‒water (1/1/1/1/1/1)
• Formula: C40 H34 N6 O10
• Calculated formula: C40 H34 N6 O10
• SMILES: n1c(C(=O)O)cccc1C(=O)O.n1c(C(=O)O)cccc1C(=O)[O-].[nH+]1cccc2c1c1ncccc1cc2.n1cccc2c1c1ncccc1cc2.OCC.O
• Title of publication: 1,10-Phenanthrolinium‒6-carboxypyridine-2-carboxylate‒1,10-phenanthroline‒pyridine-2,6-dicarboxylic acid‒ethanol‒water (1/1/1/1/1/1)
• Authors of publication: Ai-Yun Fu; Da-Qi Wang; Cun-Lan Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3119 - o3121
• a: 20.802 ± 0.007 Å
• b: 7.861 ± 0.003 Å
• c: 24.488 ± 0.006 Å
• α: 90°
• β: 116.72 ± 0.02°
• γ: 90°
• Cell volume: 3577 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1987
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes