Information card for entry 7021123

Structure parameters

• Formula: C23 H42 Cl Ir N2
• Calculated formula: C23 H42 Cl Ir N2
• SMILES: C1(N(CCCCN1CC(C)(C)C)CC(C)(C)C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: N-alkyl functionalised expanded ring N-heterocyclic carbene complexes of rhodium(i) and iridium(i): structural investigations and preliminary catalytic evaluation.
• Authors of publication: Dunsford, Jay J.; Tromp, Dorette S.; Cavell, Kingsley J.; Elsevier, Cornelis J.; Kariuki, Benson M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7318 - 7329
• a: 11.514 ± 0.0003 Å
• b: 15.0802 ± 0.0005 Å
• c: 14.4033 ± 0.0005 Å
• α: 90°
• β: 107.804 ± 0.002°
• γ: 90°
• Cell volume: 2381.12 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No