Information card for entry 4075277

Structure parameters

• Chemical name: η^3^-allyl-trimethylphosphite-nickel(ii)-bromide
• Formula: C12 H32 Br Ni O9 P3
• Calculated formula: C12 H32 Br Ni O9 P3
• SMILES: [CH2]1=[CH]2C[Ni]12([P](OC)(OC)OC)([P](OC)(OC)OC)[P](OC)(OC)OC.[Br-]
• Title of publication: Structural Properties and Dynamics of Five-Coordinate Nickel(II)−π-Allyl Complexes Containing Monodentate Phosphorus Ligands
• Authors of publication: Rufińska, Anna; Goddard, Richard; Weidenthaler, Claudia; Bühl, Michael; Pörschke, Klaus-Richard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2308
• a: 10.7181 ± 0.0002 Å
• b: 8.1124 ± 0.0001 Å
• c: 12.6683 ± 0.0002 Å
• α: 90°
• β: 96.078 ± 0.001°
• γ: 90°
• Cell volume: 1095.31 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No