Information card for entry 4070775

Structure parameters

• Formula: C23 H24 Cl Ir N2 O2
• Calculated formula: C23 H24 Cl Ir N2 O2
• SMILES: [Ir](Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(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: 8.4763 ± 0.0009 Å
• b: 22.859 ± 0.003 Å
• c: 24.204 ± 0.003 Å
• α: 87.743 ± 0.002°
• β: 85.699 ± 0.002°
• γ: 85.32 ± 0.002°
• Cell volume: 4658.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No