Information card for entry 8102184

Structure parameters

• Chemical name: 4,4'-bipyridine - 2-nitro-benzene-1,4-dioxyacetic acid - water (1:1:1)
• Formula: C20 H19 N3 O9
• Calculated formula: C20 H19 N3 O9
• SMILES: O(c1c(N(=O)=O)cc(OCC(=O)O)cc1)CC(=O)[O-].[nH+]1ccc(cc1)c1ccncc1.O
• Title of publication: Crystal structure of 4,4'-bipyridine - 2-nitrobenzene-1,4-dioxyacetic acid - water (1:1:1), C~10~H~7~NO~8~ · C~10~H~10~N~2~ · H~2~O
• Authors of publication: Wang, Ying-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 393 - 394
• a: 8.7231 ± 0.0003 Å
• b: 9.6718 ± 0.0003 Å
• c: 12.8745 ± 0.0004 Å
• α: 77.501 ± 0.001°
• β: 74.023 ± 0.001°
• γ: 67.092 ± 0.001°
• Cell volume: 954.53 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No