Information card for entry 1540460

Structure parameters

• Common name: jonsc05
• Chemical name: (4-Me-t-BuPOCOP)NiCl
• Formula: C23 H41 Cl Ni O2 P2
• Calculated formula: C23 H41 Cl Ni O2 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(c3)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
• Authors of publication: Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 117
• a: 9.8433 ± 0.0017 Å
• b: 19.618 ± 0.003 Å
• c: 13.982 ± 0.002 Å
• α: 90°
• β: 105.052 ± 0.004°
• γ: 90°
• Cell volume: 2607.4 ± 0.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No