Information card for entry 2224495

Structure parameters

• Chemical name: 4,4'-(Ethene-1,2-diyl)dipyridinium bis[4-(2-carboxybenzoyl)benzoate]]
• Formula: C42 H30 N2 O10
• Calculated formula: C42 H30 N2 O10
• SMILES: c1cc(/C=C/c2cc[nH+]cc2)cc[nH+]1.C(=O)(c1ccc(cc1)C(=O)c1ccccc1C(=O)O)[O-].C(=O)(c1ccc(cc1)C(=O)c1ccccc1C(=O)O)[O-]
• Title of publication: 4,4'-(Ethene-1,2-diyl)dipyridinium bis[4-(2-carboxybenzoyl)benzoate]
• Authors of publication: Li, Cai; Li, Dong-Sheng; Zhao, Jun; Zheng, Xue-Gang; Ke, Xi-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3219
• a: 7.1335 ± 0.0013 Å
• b: 9.4558 ± 0.0017 Å
• c: 13.206 ± 0.002 Å
• α: 81.641 ± 0.002°
• β: 79.986 ± 0.002°
• γ: 71.26 ± 0.002°
• Cell volume: 826.9 ± 0.2 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: 0.0648
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes