Information card for entry 2200329

Structure parameters

• Formula: C4 H14 Br2 N2 Ni O4
• Calculated formula: C4 H14 Br2 N2 Ni O4
• SMILES: C(C)#[N][Ni]([OH2])([N]#CC)([OH2])([OH2])[OH2].[Br-].[Br-]
• Title of publication: <i>trans</i>-Bis(acetonitrile-<i>N</i>)tetraaquanickel(II) dibromide
• Authors of publication: Assoumatine, Tokouré; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: m179 - m180
• a: 6.8839 ± 0.0011 Å
• b: 12.463 ± 0.0017 Å
• c: 7.9173 ± 0.0012 Å
• α: 90°
• β: 111.127 ± 0.018°
• γ: 90°
• Cell volume: 633.6 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes