Information card for entry 1540462

Structure parameters

• Common name: jonsc03
• Chemical name: (4-Me-t-BuPOCOP)Ni-H
• Formula: C23 H42 Ni O2 P2
• Calculated formula: C23 H42 Ni O2 P2
• SMILES: [NiH]12[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: 9.528 ± 0.003 Å
• b: 20.201 ± 0.007 Å
• c: 13.434 ± 0.005 Å
• α: 90°
• β: 100.908 ± 0.007°
• γ: 90°
• Cell volume: 2539 ± 1.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0868
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No