Information card for entry 4075026

Structure parameters

• Common name: SMK003
• Chemical name: SMK003
• Formula: C24 H45 F6 Ir N O P3
• Calculated formula: C24 H45 F6 Ir N O P3
• SMILES: [IrH2]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Stereoselective Decarbonylation of Methanol to Form a Stable Iridium(III)trans-Dihydride Complex
• Authors of publication: Kloek, Susan M.; Heinekey, D. Michael; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 3007
• a: 8.318 ± 0.0002 Å
• b: 12.52 ± 0.0004 Å
• c: 15.494 ± 0.0005 Å
• α: 104.964 ± 0.0015°
• β: 104.772 ± 0.0015°
• γ: 93.251 ± 0.0014°
• Cell volume: 1494.3 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No