Information card for entry 7031443

Structure parameters

• Formula: C40 H46 Ir N4
• Calculated formula: C40 H46 Ir N4
• SMILES: [IrH]12(=C3N(CCCN3c3c(cccc3C)C)c3c(cccc3C1)C)=C1N(CCCN1c1c(C)cccc1C)c1c(C)cccc1C2
• 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: 9.0172 ± 0.0003 Å
• b: 15.0295 ± 0.0006 Å
• c: 12.2995 ± 0.0005 Å
• α: 90°
• β: 94.9522 ± 0.0017°
• γ: 90°
• Cell volume: 1660.66 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No