Information card for entry 4127652

Structure parameters

• Common name: kea020hydride
• Chemical name: kea020hydride
• Formula: C23 H33 B F4 Ir N2 O5
• Calculated formula: C23 H33 B F4 Ir N2 O5
• Title of publication: Experimental and Computational Investigation of the Aerobic Oxidation of a Late Transition Metal-Hydride.
• Authors of publication: Wright, Ashley M.; Pahls, Dale R.; Gary, J. Brannon; Warner, Theresa; Williams, Jacob Z.; M Knapp, Spring Melody; Allen, Kate E.; Landis, Clark R.; Cundari, Thomas R.; Goldberg, Karen I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 27
• Pages of publication: 10830 - 10843
• a: 22.059 ± 0.005 Å
• b: 8.4388 ± 0.0018 Å
• c: 29.485 ± 0.007 Å
• α: 90°
• β: 106.994 ± 0.015°
• γ: 90°
• Cell volume: 5249 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No