Information card for entry 4301767

Structure parameters

• Formula: C17 H37 Br Ni P2
• Calculated formula: C17 H37 Br Ni P2
• SMILES: Br[Ni]12[P](CCC2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: New Derivatives of PCP-Type Pincer Complexes of Nickel
• Authors of publication: Annie Castonguay; André L. Beauchamp; Davit Zargarian
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3177 - 3184
• a: 8.4858 ± 0.0002 Å
• b: 11.859 ± 0.0003 Å
• c: 20.8903 ± 0.0005 Å
• α: 90°
• β: 90.796 ± 0.001°
• γ: 90°
• Cell volume: 2102.05 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No