Information card for entry 1540459

Structure parameters

• Common name: jonsc01
• Chemical name: (4-MeO-t-BuPOCOP)NiCl
• Formula: C23 H41 Cl Ni O3 P2
• Calculated formula: C23 H41 Cl Ni O3 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(OC)c3)(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: 14.485 ± 0.004 Å
• b: 7.985 ± 0.002 Å
• c: 23.646 ± 0.007 Å
• α: 90°
• β: 106.418 ± 0.006°
• γ: 90°
• Cell volume: 2623.4 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No