Information card for entry 7031444

Structure parameters

• Formula: C54 H76 Cl Ir N4 O
• Calculated formula: C54 H76 Cl Ir N4 O
• SMILES: [Ir]1(Cl)([CH]2=[CH]1CCCCCC2)(=C1N(CCN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=C1N(c2c(C)cc(cc2C)C)CCN1c1c(C)cc(cc1C)C.O(CC)CC
• 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: 17.3193 ± 0.0002 Å
• b: 18.8464 ± 0.0002 Å
• c: 15.1207 ± 0.0001 Å
• α: 90°
• β: 96°
• γ: 90°
• Cell volume: 4908.46 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No