Information card for entry 7017960

Structure parameters

• Common name: Cp*Ir(mu-NtBu)(mu-H)ZrCp2OTf
• Formula: C25 H35 F3 Ir N O3 S Zr
• Calculated formula: C25 H35 F3 Ir N O3 S Zr
• SMILES: [Ir]12345([H][Zr]6789%10%11%12%13(N1C(C)(C)C)([cH]1[cH]7[cH]8[cH]9[cH]61)([cH]1[cH]%11[cH]%12[cH]%13[cH]%101)OS(=O)(=O)C(F)(F)F)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C
• Title of publication: Preparation and physical properties of early-late heterobimetallic compounds featuring Ir-M bonds (M = Ti, Zr, Hf).
• Authors of publication: Curley, John J.; Bergman, Robert G.; Tilley, T. Don
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 192 - 200
• a: 9.158 ± 0.0003 Å
• b: 19.2669 ± 0.0006 Å
• c: 15.2292 ± 0.0005 Å
• α: 90°
• β: 100.551 ± 0.002°
• γ: 90°
• Cell volume: 2641.7 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.02
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No