Information card for entry 4073875

Structure parameters

• Formula: C15 H23 Cl2 Ir N2
• Calculated formula: C15 H23 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)([n]5c(n(C)cc5)C)(Cl)[c]5(C)[c]1([c]2(C)[c]3([c]45C)C)C
• Title of publication: Aliphatic versus Aromatic C−H Activation in the Formation of Abnormal Carbenes with Iridium: A Combined Experimental and Theoretical Study
• Authors of publication: Viciano, Mónica; Feliz, Marta; Corberán, Rosa; Mata, Jose A.; Clot, Eric; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5304
• a: 7.4921 ± 0.0004 Å
• b: 16.5039 ± 0.0009 Å
• c: 13.9741 ± 0.0008 Å
• α: 90°
• β: 101.704 ± 0.001°
• γ: 90°
• Cell volume: 1691.96 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No