Information card for entry 4070771

Structure parameters

• Formula: C25 H32 Cl Ir N2 O2
• Calculated formula: C25 H32 Cl Ir N2 O2
• SMILES: [Ir](Cl)(=C1N(C23CC4CC(CC(C4)C2)C3)C=CN1C12CC3CC(CC(C3)C2)C1)(C#[O])C#[O]
• 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: 13.0031 ± 0.0004 Å
• b: 18.1724 ± 0.0006 Å
• c: 20.0288 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4732.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 568 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No