Information card for entry 2007277

Structure parameters

• Chemical name: Potassium 3-formyl-2,4-dinitrophenolate dihydrate
• Formula: C7 H7 K N2 O8
• Calculated formula: C7 H7 K N2 O8
• SMILES: c1(c(c(c(cc1)N(=O)=O)C=O)N(=O)=O)[O-].[K+].O.O
• Title of publication: Potassium 3-Formyl-2,4-dinitrophenolate Dihydrate
• Authors of publication: Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.; Gonsalves, A. M. D'A. Rocha; Serra, A.C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 618 - 621
• a: 7.2897 ± 0.0005 Å
• b: 19.692 ± 0.003 Å
• c: 7.523 ± 0.002 Å
• α: 90°
• β: 92.18 ± 0.02°
• γ: 90°
• Cell volume: 1079.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes