Information card for entry 7011908

Structure parameters

• Common name: 02sw047
• Formula: C31 H42 Cl Ir N3 Si
• Calculated formula: C31 H42 Cl Ir N3 Si
• SMILES: C1=2N(C=CN1c1c(ccc(n1)[Si](C)(C)C)[Ir]1342([CH]2=[CH]1CC[CH]3=[CH]4CC2)Cl)c1c(cccc1C(C)C)C(C)C
• Title of publication: C???H activation with N-heterocyclic carbene complexes of iridium and rhodium
• Authors of publication: Danopoulos, Andreas A.; Winston, Scott; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 3090
• a: 8.1132 ± 0.0016 Å
• b: 14.308 ± 0.003 Å
• c: 25.784 ± 0.006 Å
• α: 90°
• β: 93.99°
• γ: 90°
• Cell volume: 2985.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1941
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No