Information card for entry 2225786

Structure parameters

• Chemical name: 1,8-Dihydroxy-2,4,5,7-tetranitro-9,10-anthraquinone
• Formula: C14 H4 N4 O12
• Calculated formula: C14 H4 N4 O12
• SMILES: Oc1c2C(=O)c3c(O)c(N(=O)=O)cc(N(=O)=O)c3C(=O)c2c(N(=O)=O)cc1N(=O)=O
• Title of publication: 1,8-Dihydroxy-2,4,5,7-tetranitro-9,10-anthraquinone
• Authors of publication: Armaghan, Mahsa; Amini, Mostafa M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1164
• a: 17.726 ± 0.002 Å
• b: 9.007 ± 0.001 Å
• c: 9.731 ± 0.001 Å
• α: 90°
• β: 102.643 ± 0.002°
• γ: 90°
• Cell volume: 1516 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes