Information card for entry 4076013

Structure parameters

• Formula: C18 H18 Ir N
• Calculated formula: C18 H18 Ir N
• SMILES: [Ir]123456([c]7([cH]1[cH]2[cH]3[cH]47)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: 14.5137 ± 0.0008 Å
• b: 6.9902 ± 0.0004 Å
• c: 27.8759 ± 0.0015 Å
• α: 90°
• β: 93.593 ± 0.001°
• γ: 90°
• Cell volume: 2822.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No