Information card for entry 2230868

Structure parameters

• Chemical name: Butane-1,2,3,4-tetracarboxylic acid‒1,10-phenanthroline‒water (1/2/2)
• Formula: C32 H30 N4 O10
• Calculated formula: C32 H30 N4 O10
• SMILES: c1ccc2c(n1)c1ncccc1cc2.c1ccc2c(n1)c1ncccc1cc2.OC(=O)C[C@H]([C@@H](C(=O)O)CC(=O)O)C(=O)O.O.O
• Title of publication: Butane-1,2,3,4-tetracarboxylic acid‒1,10-phenanthroline‒water (1/2/2)
• Authors of publication: Zhu, Hong-lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1626
• a: 7.9472 ± 0.0016 Å
• b: 9.884 ± 0.002 Å
• c: 10.628 ± 0.002 Å
• α: 84.37 ± 0.03°
• β: 70.12 ± 0.03°
• γ: 72.72 ± 0.03°
• Cell volume: 749.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes