Information card for entry 7031445

Structure parameters

• Formula: C42 H52 Cl Ir N4
• Calculated formula: C42 H52 Cl Ir N4
• SMILES: [IrH]1(Cl)(Cc2cc(cc(c2N2C=1N(c1c(cc(cc1C)C)C)CC2)C)C)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(C)cc(cc1C)C
• 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: 15.8693 ± 0.0001 Å
• b: 12.3445 ± 0.0001 Å
• c: 21.145 ± 0.0002 Å
• α: 90°
• β: 104.697 ± 0.0004°
• γ: 90°
• Cell volume: 4006.75 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No