Information card for entry 2219697

Structure parameters

• Chemical name: (1<i>R</i>,2<i>R</i>)-1,2-Diphenylethane-1,2-diyl diisonicotinate monohydrate
• Formula: C26 H22 N2 O5
• Calculated formula: C26 H22 N2 O5
• SMILES: c1ccccc1[C@H]([C@@H](c1ccccc1)OC(=O)c1ccncc1)OC(=O)c1ccncc1.O
• Title of publication: 1,2-Diphenylethane-1,2-diyl diisonicotinate monohydrate
• Authors of publication: Yan, Jiang; Qi, Meng; Haitao, Xi; Xiaoqiang, Sun; Xin, Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1992
• a: 11.925 ± 0.01 Å
• b: 5.826 ± 0.005 Å
• c: 17.787 ± 0.015 Å
• α: 90°
• β: 105.629 ± 0.01°
• γ: 90°
• Cell volume: 1190.1 ± 1.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No