Information card for entry 2205546

Structure parameters

• Chemical name: 2,6-Bis(4-nitrobenzylidene)cyclohexanone
• Formula: C20 H16 N2 O5
• Calculated formula: C20 H16 N2 O5
• SMILES: N(=O)(=O)c1ccc(/C=C2/C(=O)/C(=C/c3ccc(N(=O)=O)cc3)CCC2)cc1
• Title of publication: 2,6-Bis(4-nitrobenzylidene)cyclohexanone
• Authors of publication: Quail, J. Wilson; Das, Umashankar; Dimmock, Jonathan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1150 - o1152
• a: 7.5132 ± 0.0005 Å
• b: 7.8133 ± 0.0003 Å
• c: 16.1313 ± 0.0011 Å
• α: 77.537 ± 0.004°
• β: 89.546 ± 0.003°
• γ: 65.6 ± 0.003°
• Cell volume: 838.53 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes