Information card for entry 2215958

Structure parameters

• Chemical name: 4,4'-Diazenediyldiphthalic acid dihydrate
• Formula: C16 H14 N2 O10
• Calculated formula: C16 H14 N2 O10
• SMILES: OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)C(=O)O)ccc1C(=O)O.O.O
• Title of publication: 4,4'-Diazenediyldiphthalic acid dihydrate
• Authors of publication: Jun Wang; Lu Lu; Jianwei Bai; Bao-zhong Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4414 - o4414
• a: 5.484 ± 0.002 Å
• b: 6.491 ± 0.003 Å
• c: 12.82 ± 0.005 Å
• α: 86.779 ± 0.006°
• β: 82.921 ± 0.005°
• γ: 71.956 ± 0.006°
• Cell volume: 430.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes