Information card for entry 4082951

Structure parameters

• Formula: C30 H29 B Cl N2 Ni P
• Calculated formula: C30 H29 B Cl N2 Ni P
• SMILES: [B]1(c2cccc[n]2[Ni](Cl)([n]2c1cccc2)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(C)C
• Title of publication: Synthesis and Characterization of Dimethylbis(2-pyridyl)borate Nickel(II) Complexes: Unimolecular Square-Planar to Square-Planar Rotation around Nickel(II).
• Authors of publication: Celaje, Jeff A.; Pennington-Boggio, Megan K; Flaig, Robinson W.; Richmond, Michael G.; Williams, Travis J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2019 - 2026
• a: 10.0115 ± 0.0017 Å
• b: 12.942 ± 0.002 Å
• c: 13.046 ± 0.002 Å
• α: 75.115 ± 0.003°
• β: 77.495 ± 0.003°
• γ: 72.421 ± 0.002°
• Cell volume: 1539.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No