Information card for entry 1507928

Structure parameters

• Formula: C44 H35 Cl Fe Ir N O4 P2
• Calculated formula: C44 H35 Cl Fe Ir N O4 P2
• SMILES: [Ir]1234([P]([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[c]5([P]1(c1ccccc1)c1ccccc1)[cH]%10[cH]%11[cH]%12[cH]%135)(c1ccccc1)c1ccccc1)(OC(=O)c1c4cc(Cl)c(N(=O)=O)c1)[CH2]=[CH]2C3
• Title of publication: Iridium-catalysed direct C-C coupling of methanol and allenes.
• Authors of publication: Moran, Joseph; Preetz, Angelika; Mesch, Ryan A.; Krische, Michael J.
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 287 - 290
• a: 17.8247 ± 0.0005 Å
• b: 11.4245 ± 0.0003 Å
• c: 35.8766 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7305.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No