Information card for entry 4080451

Structure parameters

• Common name: kea016
• Chemical name: kea016
• Formula: C23 H30 Ir N2 O4
• Calculated formula: C23 H30 Ir N2 O4
• Title of publication: Alkane Dehydrogenation by C‒H Activation at Iridium(III)
• Authors of publication: Allen, Kate E.; Heinekey, D. Michael; Goldman, Alan S.; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1579
• a: 14.5034 ± 0.0009 Å
• b: 10.1858 ± 0.0006 Å
• c: 15.4427 ± 0.001 Å
• α: 90°
• β: 103.835 ± 0.003°
• γ: 90°
• Cell volume: 2215.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No