Information card for entry 4082729

Structure parameters

• Common name: KEA029
• Chemical name: KEA029
• Formula: C32 H35 Ir N2 O7
• Calculated formula: C32 H35 Ir N2 O7
• Title of publication: Regeneration of an Iridium(III) Complex Active for Alkane Dehydrogenation Using Molecular Oxygen
• Authors of publication: Allen, Kate E.; Heinekey, D. Michael; Goldman, Alan S.; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1337
• a: 12.2598 ± 0.0006 Å
• b: 12.2598 ± 0.0006 Å
• c: 38.622 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5805 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No