Information card for entry 7213058

Structure parameters

• Formula: C11 H12 N2 O9
• Calculated formula: C11 H11.25 N2 O9
• 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: 9.149 ± 0.015 Å
• b: 11.912 ± 0.003 Å
• c: 13.318 ± 0.004 Å
• α: 111.22 ± 0.03°
• β: 90.13 ± 0.06°
• γ: 101.12 ± 0.04°
• Cell volume: 1323 ± 2 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: 0.1169
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No