Information card for entry 2225821

Structure parameters

• Chemical name: 4,4'-Bipyridine‒2,2'-(1,2-phenylenedioxy)diacetic acid‒water (1/1/1)
• Formula: C20 H20 N2 O7
• Calculated formula: C20 H20 N2 O7
• SMILES: n1ccc(cc1)c1ccncc1.c1(ccccc1OCC(=O)O)OCC(=O)O.O
• Title of publication: 4,4'-Bipyridine‒2,2'-(1,2-phenylenedioxy)diacetic acid‒water (1/1/1)
• Authors of publication: Bu, Feng-Quan; Wu, Ying; Ye, Ling; Yan, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1129
• a: 11.566 ± 0.005 Å
• b: 9.712 ± 0.005 Å
• c: 16.81 ± 0.007 Å
• α: 90°
• β: 90.81 ± 0.02°
• γ: 90°
• Cell volume: 1888.1 ± 1.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes