Information card for entry 2217880

Structure parameters

• Chemical name: Bis(4-nitrophenyl) 1,3-phenylenedimethylene dicarbonate
• Formula: C22 H16 N2 O10
• Calculated formula: C22 H16 N2 O10
• SMILES: O(Cc1cc(ccc1)COC(=O)Oc1ccc(N(=O)=O)cc1)C(=O)Oc1ccc(N(=O)=O)cc1
• Title of publication: Bis(4-nitrophenyl) 1,3-phenylenedimethylene dicarbonate
• Authors of publication: Nawazish Ali, Syed; Begum, Sabira; Winnik, Mitchell A.; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o692
• a: 8.5956 ± 0.0004 Å
• b: 9.2367 ± 0.0005 Å
• c: 14.155 ± 0.0008 Å
• α: 94.094 ± 0.002°
• β: 107.134 ± 0.003°
• γ: 105.674 ± 0.003°
• Cell volume: 1020.01 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes