Information card for entry 2236242

Structure parameters

• Chemical name: Dimethyl 3,3'-[(4,5-dicyano-1,2-phenylene)bis(oxy)]dibenzoate
• Formula: C24 H16 N2 O6
• Calculated formula: C24 H16 N2 O6
• SMILES: O(c1cc(c(cc1Oc1cccc(c1)C(=O)OC)C#N)C#N)c1cccc(c1)C(=O)OC
• Title of publication: Dimethyl 3,3'-[(4,5-dicyano-1,2-phenylene)bis(oxy)]dibenzoate
• Authors of publication: Bai, Ming; Zhang, Yan; Zhang, Chongxi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2611
• a: 10.1092 ± 0.0011 Å
• b: 10.3408 ± 0.0011 Å
• c: 10.819 ± 0.0014 Å
• α: 82.284 ± 0.01°
• β: 85.991 ± 0.01°
• γ: 64.721 ± 0.011°
• Cell volume: 1013.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes