Information card for entry 2200114

Structure parameters

• Formula: C H13 Br K N O7
• Calculated formula: C H13 Br K N O7
• SMILES: [Br-].[K]([OH2])([OH2])([OH2])[OH2].O.O=N(=O)C
• Title of publication: Tetraaqua(nitromethane)potassium bromide monohydrate
• Authors of publication: Willett, Roger D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: m53 - m54
• a: 6.8004 ± 0.0003 Å
• b: 13.8358 ± 0.0005 Å
• c: 10.8658 ± 0.0004 Å
• α: 90°
• β: 97.896 ± 0.001°
• γ: 90°
• Cell volume: 1012.66 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No