Information card for entry 7031451

Structure parameters

• Formula: C76 H74.7 B2 F24 Ir N5
• Calculated formula: C76 H74.7 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: 12.689 ± 0.003 Å
• b: 17.5549 ± 0.0016 Å
• c: 17.948 ± 0.004 Å
• α: 88.275 ± 0.019°
• β: 70.175 ± 0.017°
• γ: 87.82 ± 0.02°
• Cell volume: 3757.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.106
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No