Information card for entry 7031449

Structure parameters

• Formula: C77 H78 B2 F24 Ir N5
• Calculated formula: C77 H78 B2 F24 Ir N5
• Title of publication: Modulating reactivity in iridium bis(N-heterocyclic carbene) complexes: influence of ring size on E-H bond activation chemistry.
• Authors of publication: Phillips, Nicholas; Tang, Christina Y.; Tirfoin, Rémi; Kelly, Michael J.; Thompson, Amber L.; Gutmann, Matthias J.; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 32
• Pages of publication: 12288 - 12298
• a: 12.5841 ± 0.0002 Å
• b: 17.9389 ± 0.0003 Å
• c: 18.2196 ± 0.0003 Å
• α: 86.8231 ± 0.0006°
• β: 69.928 ± 0.0007°
• γ: 87.6703 ± 0.0006°
• Cell volume: 3856.21 ± 0.11 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: 0.1004
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.1205
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No