Information card for entry 4070780

Structure parameters

• Common name: [Ir(ItBu)(COD)Cl]
• Formula: C19 H32 Cl Ir N2
• Calculated formula: C19 H32 Cl Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C=CN4C(C)(C)C)C(C)(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: 11.2083 ± 0.0004 Å
• b: 19.4111 ± 0.0006 Å
• c: 17.7588 ± 0.0006 Å
• α: 90°
• β: 91.478 ± 0.001°
• γ: 90°
• Cell volume: 3862.4 ± 0.2 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: 0.0197
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No