Information card for entry 2243264

Structure parameters

• Chemical name: Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate
• Formula: C13 H23 Br3 N2 Ni O8
• Calculated formula: C13 H23 Br3 N2 Ni O8
• SMILES: [Br-].[Br-].[Br-].[Ni]1(OC(=CC(=[O]1)c1[nH+]cccc1)c1[nH+]cccc1)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate
• Authors of publication: Westcott, Barry L.; Crundwell, Guy; Alicea-Velázquez, Nilda L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 270 - 272
• a: 6.8071 ± 0.0006 Å
• b: 23.8031 ± 0.0016 Å
• c: 13.6302 ± 0.001 Å
• α: 90°
• β: 97.476 ± 0.009°
• γ: 90°
• Cell volume: 2189.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes