Information card for entry 2209056

Structure parameters

• Chemical name: 10,10'-Dinitro-10,10'-(propane-1,3-diyl)di-10H-anthracen-9-one
• Formula: C31 H22 N2 O6
• Calculated formula: C31 H22 N2 O6
• SMILES: O=N(=O)C1(c2ccccc2C(=O)c2ccccc12)CCCC1(N(=O)=O)c2ccccc2C(=O)c2ccccc12
• Title of publication: 10,10'-Dinitro-10,10'-(propane-1,3-diyl)di-10<i>H</i>-anthracen-9-one
• Authors of publication: Arslan, Mustafa; Asker, Erol; Masnovi, John; Baker, Ronald J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2037 - o2039
• a: 13.438 ± 0.002 Å
• b: 14.49 ± 0.003 Å
• c: 13.974 ± 0.003 Å
• α: 90°
• β: 109.505 ± 0.005°
• γ: 90°
• Cell volume: 2564.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.202
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes