Information card for entry 2240645

Structure parameters

• Common name: 1,4-Bis(methoxycarbonyl)-2,5-bis(diphenyloxyphosphoryloxy)cyclohexa-1,4-diene
• Chemical name: Dimethyl 2,5-bis[(diphenoxyphosphoryl)oxy]cyclohexa-1,4-diene-1,4-dicarboxylate
• Formula: C34 H30 O12 P2
• Calculated formula: C34 H30 O12 P2
• SMILES: c1(ccccc1)OP(=O)(Oc1ccccc1)OC1=C(CC(=C(C1)C(=O)OC)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC
• Title of publication: Crystal structure of dimethyl 2,5-bis[(diphenoxyphosphoryl)oxy]cyclohexa-1,4-diene-1,4-dicarboxylate
• Authors of publication: Gao, Lei; Ma, Zongshan; Yan, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o401 - o402
• a: 12.272 ± 0.01 Å
• b: 10.629 ± 0.008 Å
• c: 13.174 ± 0.01 Å
• α: 90°
• β: 113.644 ± 0.01°
• γ: 90°
• Cell volume: 1574 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes