Information card for entry 2015506

Structure parameters

• Chemical name: 2,3,4,5,6-Pentanitroaniline 1,2-dichloroethane disolvate
• Formula: C8 H6 Cl2 N6 O10
• Calculated formula: C8 H6 Cl2 N6 O10
• Title of publication: 2,3,4,5,6-Pentanitroaniline 1,2-dichloroethane disolvate: `push‒pull' deformation of aromatic rings by intramolecular charge transfer
• Authors of publication: Rosokha, Sergiy V.; Lu, Jian-Jiang; Dibrov, Sergey M.; Kochi, Jay K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o464 - o466
• a: 11.327 ± 0.004 Å
• b: 21.621 ± 0.007 Å
• c: 7.911 ± 0.003 Å
• α: 90°
• β: 128.941 ± 0.006°
• γ: 90°
• Cell volume: 1506.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No