Information card for entry 1566334

Structure parameters

• Formula: C34.67 H59 B N2 Ni P2
• Calculated formula: C34.6667 H59 B N2 Ni P2
• SMILES: [Ni]12([P](CN3B2N(c2c3cccc2)C[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)C.CCCCC
• Title of publication: Ligand and solvent effects on CO2 insertion into group 10 metal alkyl bonds
• Authors of publication: Deziel, Anthony P.; Espinosa, Matthew R.; Pavlovic, Ljiljana; Charboneau, David J.; Hazari, Nilay; Hopmann, Kathrin H.; Mercado, Brandon Q.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2391 - 2404
• a: 23.1838 ± 0.0012 Å
• b: 26.0619 ± 0.0011 Å
• c: 17.536 ± 0.0007 Å
• α: 90°
• β: 101.639 ± 0.005°
• γ: 90°
• Cell volume: 10377.6 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1464
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.3333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No