Information card for entry 7108647

Structure parameters

• Formula: C77 H70 B2 F24 Ir N5
• Calculated formula: C77 H70 B2 F24 Ir N5
• Title of publication: Hydrogen shuttling: synthesis and reactivity of a 14-electron iridium complex featuring a bis(alkyl) tethered N-heterocyclic carbene ligand
• Authors of publication: Christina Y. Tang; Nicholas Phillips; Michael J. Kelly; Simon Aldridge
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11999
• a: 13.578 ± 0.0001 Å
• b: 16.5514 ± 0.0001 Å
• c: 17.8145 ± 0.0001 Å
• α: 80.1426 ± 0.0003°
• β: 82.4277 ± 0.0003°
• γ: 89.6505 ± 0.0003°
• Cell volume: 3909.48 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No