Information card for entry 4072268

Structure parameters

• Formula: C20 H33 Cl2 Ir Ti
• Calculated formula: C20 H33 Cl2 Ir Ti
• SMILES: [IrH3]1234([Ti]5678(Cl)(Cl)[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Synthesis and Reactivity of Early−Late Heterobimetallic Hydrides of Group 4 Metals and Iridium Supported by Mono(η5-C5Me5) Ancillary Ligands: Bimetallic Carbon−Hydrogen Bond Activation
• Authors of publication: Oishi, Masataka; Kato, Takeshi; Nakagawa, Mayuko; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6046
• a: 10.546 ± 0.0005 Å
• b: 14.0282 ± 0.0005 Å
• c: 15.4839 ± 0.0005 Å
• α: 90°
• β: 106.382 ± 0.0013°
• γ: 90°
• Cell volume: 2197.71 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No