Information card for entry 1543486

Structure parameters

• Chemical name: 1,4-Dihydroxy-2,3-dinitro-9,10-anthraquinone
• Formula: C14 H6 N2 O8
• Calculated formula: C14 H6 N2 O8
• SMILES: c1(c(c(c(c2C(=O)c3ccccc3C(=O)c12)O)N(=O)=O)N(=O)=O)O
• Title of publication: 1,4-Dihydroxy-2,3-dinitro-9,10-anthraquinone
• Authors of publication: Furukawa, Wataru; Takehara, Munenori; Inoue, Yoshinori; Kitamura, Chitoshi
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160906
• a: 11.759 ± 0.0011 Å
• b: 7.2852 ± 0.0006 Å
• c: 15.967 ± 0.0016 Å
• α: 90°
• β: 105.42 ± 0.003°
• γ: 90°
• Cell volume: 1318.6 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0431
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes