Information card for entry 2219993

Structure parameters

• Chemical name: (±)-Cyclohexane-1,2-diyl bis(4-nitrobenzoate)
• Formula: C20 H18 N2 O8
• Calculated formula: C20 H18 N2 O8
• SMILES: O([C@H]1[C@H](OC(=O)c2ccc(N(=O)=O)cc2)CCCC1)C(=O)c1ccc(N(=O)=O)cc1.O([C@@H]1[C@@H](OC(=O)c2ccc(N(=O)=O)cc2)CCCC1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: (±)-Cyclohexane-1,2-diyl bis(4-nitrobenzoate)
• Authors of publication: Tong, Sok Teng; Barker, David; Choi, Ka Wai; Boyd, Peter D. W.; Brimble, Margaret A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2174
• a: 12.651 ± 0.0002 Å
• b: 12.272 ± 0.0002 Å
• c: 13.2186 ± 0.0002 Å
• α: 90°
• β: 108.83 ± 0.001°
• γ: 90°
• Cell volume: 1942.39 ± 0.05 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes