Information card for entry 4072272

Structure parameters

• Formula: C32 H43 Ir N2 Zr
• Calculated formula: C32 H Ir N2 Zr
• SMILES: [IrH]12345([Zr]6789%10([N]%12=[C]%10C=C(C=C%12)C)([n]%10c5cc(cc%10)C)[c]5([c]9([c]8([c]7([c]65C)C)C)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 11.1561 ± 0.0006 Å
• b: 11.174 ± 0.0007 Å
• c: 12.3671 ± 0.0008 Å
• α: 89.535 ± 0.002°
• β: 81.628 ± 0.0019°
• γ: 88.713 ± 0.0017°
• Cell volume: 1524.83 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No