Information card for entry 7031447

Structure parameters

• Formula: C44 H56 Cl Ir N4
• Calculated formula: C44 H56 Cl Ir N4
• SMILES: C1(N(c2c(cc(cc2C)C)C)CCCN1c1c(C)cc(C)cc1C)=[Ir](Cl)=C1N(c2c(cc(cc2C)C)C)CCCN1c1c(C)cc(C)cc1C
• 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: 42.9414 ± 0.0005 Å
• b: 21.5369 ± 0.0003 Å
• c: 8.42331 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7790.08 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for all reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0634
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No