Information card for entry 2201822

Structure parameters

• Chemical name: Bis(o-nitrophenyl) carbonate
• Formula: C13 H8 N2 O7
• Calculated formula: C13 H8 N2 O7
• SMILES: O=C(Oc1c(cccc1)N(=O)=O)Oc1c(cccc1)N(=O)=O
• Title of publication: A second polymorph of bis(<i>o</i>-nitrophenyl) carbonate
• Authors of publication: Simon, Monika; Csunderlik, Carol; Jones, Peter G.; Neda, Ion; Fischer, Axel K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o688 - o690
• a: 11.9789 ± 0.0012 Å
• b: 11.9076 ± 0.0012 Å
• c: 9.1495 ± 0.0011 Å
• α: 90°
• β: 92.128 ± 0.003°
• γ: 90°
• Cell volume: 1304.2 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes