Information card for entry 7031448

Structure parameters

• Formula: C72 H62 B F24 Ir N4
• Calculated formula: C72 H62 B F24 Ir N4
• 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: 22.1025 ± 0.0002 Å
• b: 14.5368 ± 0.0001 Å
• c: 23.3691 ± 0.0002 Å
• α: 90°
• β: 111.973 ± 0.0004°
• γ: 90°
• Cell volume: 6963.08 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No