Information card for entry 7213057

Structure parameters

• Formula: C11 H12 N2 O9
• Calculated formula: C11 H12 N2 O9
• SMILES: c1(c(c(cc(c1)N(=O)=O)N(=O)=O)O)C(=O)O.C1COCCO1
• 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: 6.6852 ± 0.0008 Å
• b: 9.7347 ± 0.0018 Å
• c: 10.5534 ± 0.0018 Å
• α: 79.468 ± 0.017°
• β: 80.152 ± 0.014°
• γ: 82.99 ± 0.012°
• Cell volume: 662.35 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No