Information card for entry 4076014

Structure parameters

• Formula: C22 H26 Ir N
• Calculated formula: C22 H26 Ir N
• SMILES: [Ir]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)c1c2ncccc2ccc1)([CH2]=[CH2]5)[CH2]=[CH2]6
• Title of publication: Catalytic C−H Activation of Hydrocarbons by Rhodium(I) and Iridium(I) Complexes with Hemilabile Quinolyl-Cp Ligands†
• Authors of publication: Kohl, Gerald; Rudolph, Ralph; Pritzkow, Hans; Enders, Markus
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4774
• a: 7.2888 ± 0.0001 Å
• b: 11.0309 ± 0.0002 Å
• c: 12.0453 ± 0.0002 Å
• α: 81.382 ± 0.001°
• β: 78.66 ± 0.001°
• γ: 72.152 ± 0.0001°
• Cell volume: 899.69 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No