Information card for entry 2224740

Structure parameters

• Chemical name: 1,4-Di-<i>n</i>-heptyloxy-2,5-dinitrobenzene
• Formula: C20 H32 N2 O6
• Calculated formula: C20 H32 N2 O6
• SMILES: c1(N(=O)=O)c(cc(c(c1)OCCCCCCC)N(=O)=O)OCCCCCCC
• Title of publication: 1,4-Di-<i>n</i>-heptyloxy-2,5-dinitrobenzene
• Authors of publication: Blackburn, Octavia A.; Coe, Benjamin J.; Futhey, Robert; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o36
• a: 13.988 ± 0.002 Å
• b: 7.9454 ± 0.0013 Å
• c: 9.5344 ± 0.0015 Å
• α: 90°
• β: 99.786 ± 0.003°
• γ: 90°
• Cell volume: 1044.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes