Information card for entry 2019288

Structure parameters

• Common name: (dtbpe)NiBr2
• Chemical name: [1,2-Bis(di-<i>tert</i>-butylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']dibromidonickel(II)
• Formula: C18 H40 Br2 Ni P2
• Calculated formula: C18 H40 Br2 Ni P2
• SMILES: Br[Ni]1(Br)[P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Structure, magnetism and colour in simple bis(phosphine)nickel(II) dihalide complexes: an experimental and theoretical investigation
• Authors of publication: Schultz, Madeleine; Plessow, Philipp-Nikolaus; Rominger, Frank; Weigel, Laura
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1437 - 1447
• a: 20.3765 ± 0.0014 Å
• b: 8.1817 ± 0.0006 Å
• c: 14.7392 ± 0.001 Å
• α: 90°
• β: 112.272 ± 0.001°
• γ: 90°
• Cell volume: 2273.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No