Information card for entry 2217989

Structure parameters

• Chemical name: 2,5-Dimethylhexane-2,5-diyl bis(4-nitrophenyl) dicarbonate
• Formula: C22 H24 N2 O10
• Calculated formula: C22 H24 N2 O10
• SMILES: c1(ccc(cc1)N(=O)=O)OC(=O)OC(C)(C)CCC(C)(OC(=O)Oc1ccc(cc1)N(=O)=O)C
• Title of publication: 2,5-Dimethylhexane-2,5-diyl bis(4-nitrophenyl) 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: o694
• a: 8.1829 ± 0.0004 Å
• b: 11.7024 ± 0.0005 Å
• c: 11.8928 ± 0.0006 Å
• α: 92.717 ± 0.003°
• β: 98.886 ± 0.002°
• γ: 92.952 ± 0.003°
• Cell volume: 1121.92 ± 0.09 ų
• Cell temperature: 150 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes