Information card for entry 2226251

Structure parameters

• Chemical name: Triaqua(1,4,7-triazacyclononane- κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)nickel(II) bromide nitrate
• Formula: C6 H21 Br N4 Ni O6
• Calculated formula: C6 H21 Br N4 Ni O6
• SMILES: C1C[NH]2[Ni]3([OH2])([NH]1CC[NH]3CC2)([OH2])[OH2].N(=O)(=O)[O-].[Br-]
• Title of publication: Triaqua(1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^)nickel(II) bromide nitrate
• Authors of publication: Wen, Changchun; Lu, Jianqi; Zhang, Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m624 - m625
• a: 11.3 ± 0.001 Å
• b: 11.3 ± 0.001 Å
• c: 11.3 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes