Information card for entry 2235935

Structure parameters

• Common name: gallic acid-4,4'-<i>trans</i>-azo-dipyridine methanol solvate
• Chemical name: 1,2-Bis(pyridin-4-yl)diazene–3,4,5-trihydroxybenzoic acid–methanol (3/2/2)
• Formula: C46 H44 N12 O12
• Calculated formula: C46 H44 N12 O12
• SMILES: n1ccc(cc1)/N=N/c1ccncc1.n1ccc(cc1)/N=N/c1ccncc1.n1ccc(cc1)/N=N/c1ccncc1.OC(=O)c1cc(O)c(c(c1)O)O.OC(=O)c1cc(O)c(c(c1)O)O.CO.CO
• Title of publication: 1,2-Bis(pyridin-4-yl)diazene–3,4,5-trihydroxybenzoic acid–methanol (3/2/2)
• Authors of publication: Rusu, Elena; Shova, Sergiu; Rusu, Gheorghe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2436
• a: 13.555 ± 0.005 Å
• b: 11.711 ± 0.005 Å
• c: 14.213 ± 0.005 Å
• α: 90°
• β: 93.427 ± 0.005°
• γ: 90°
• Cell volume: 2252.2 ± 1.5 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes