Information card for entry 2217140

Structure parameters

• Chemical name: 3,3'-Diazenediyldiphthalic acid dihydrate
• Formula: C16 H14 N2 O10
• Calculated formula: C16 H14 N2 O10
• SMILES: OC(=O)c1c(cccc1C(=O)O)/N=N/c1cccc(c1C(=O)O)C(=O)O.O.O
• Title of publication: 3,3'-Diazenediyldiphthalic acid dihydrate
• Authors of publication: Bin Yang; Jun Wang; Yang Hou; Bao-Zhong Zhao; Qiang Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o162 - o162
• a: 6.6914 ± 0.0014 Å
• b: 7.8566 ± 0.0017 Å
• c: 8.7665 ± 0.0019 Å
• α: 95.658 ± 0.003°
• β: 100.628 ± 0.003°
• γ: 105.601 ± 0.003°
• Cell volume: 430.9 ± 0.16 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: 0.0938
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2426
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes