Information card for entry 2014758

Structure parameters

• Chemical name: Tetramethylammonium 2,5-dinitrophenolate monohydrate
• Formula: C10 H17 N3 O6
• Calculated formula: C10 H17 N3 O6
• SMILES: c1([O-])c(ccc(c1)N(=O)=O)N(=O)=O.[N+](C)(C)(C)C.O
• Title of publication: Tetramethylammonium 2,5-dinitrophenolate monohydrate
• Authors of publication: Genivaldo Julio Perpétuo; Jan Janczak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o165 - o167
• a: 6.808 ± 0.001 Å
• b: 9.995 ± 0.002 Å
• c: 11.421 ± 0.002 Å
• α: 106.38 ± 0.02°
• β: 104.8 ± 0.02°
• γ: 102.23 ± 0.02°
• Cell volume: 686.3 ± 0.3 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: 0.1
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes