Information card for entry 1540464

Structure parameters

• Common name: jonsc15
• Chemical name: [(4-Me-t-BuPOCOP)Ni-NCMe]+ [BF4]-
• Formula: C25 H44 B F4 N Ni O2 P2
• Calculated formula: C25 H44 B F4 N Ni O2 P2
• 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: 7.6473 ± 0.0009 Å
• b: 12.5571 ± 0.0015 Å
• c: 15.1719 ± 0.0018 Å
• α: 90°
• β: 92.552 ± 0.002°
• γ: 90°
• Cell volume: 1455.5 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No