Information card for entry 7213061

Structure parameters

• Formula: C11 H14 N2 O8
• Calculated formula: C11 H14 N2 O8
• SMILES: c1(c(c(cc(c1)N(=O)=O)N(=O)=O)O)C(=O)O.C(C)(C)(C)O
• Title of publication: Pseudopolymorphs of 3,5-dinitrosalicylic acid
• Authors of publication: Senthil Kumar, V. S.; Kuduva, Srinivasan S.; Desiraju, Gautam R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 6
• Pages of publication: 1069
• a: 10.29 ± 0.004 Å
• b: 5.972 ± 0.003 Å
• c: 22.928 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No