Information card for entry 1543529

Structure parameters

• Chemical name: 4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
• Formula: C24 H20 N2 O6
• Calculated formula: C24 H20 N2 O6
• SMILES: O.[O-]C(=O)c1ccc([n+]2ccc(c3cc[n+](c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.O
• Title of publication: 4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
• Authors of publication: Rodriguez, Mark A.; Sava Gallis, Dorina F.; Chavez, James S.; Klivansky, Liana M.; Liu, Yi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160966
• a: 19.1437 ± 0.0006 Å
• b: 7.642 ± 0.0003 Å
• c: 13.2619 ± 0.0004 Å
• α: 90°
• β: 97.369 ± 0.001°
• γ: 90°
• Cell volume: 1924.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes