Information card for entry 4070782

Structure parameters

• Common name: [Ir(SIMes)(COD)Cl]
• Formula: C29 H38 Cl Ir N2
• Calculated formula: C29 H38 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(CCN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System
• Authors of publication: Kelly III, Roy A.; Clavier, Hervé; Giudice, Simona; Scott, Natalie M.; Stevens, Edwin D.; Bordner, Jon; Samardjiev, Ivan; Hoff, Carl D.; Cavallo, Luigi; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 202
• a: 15.4063 ± 0.0012 Å
• b: 11.8278 ± 0.001 Å
• c: 15.0331 ± 0.0012 Å
• α: 90°
• β: 107.026 ± 0.001°
• γ: 90°
• Cell volume: 2619.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.014
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No