Information card for entry 4068600

Structure parameters

• Formula: C33 H50 Ir N O P2 S4
• Calculated formula: C33 H50 Ir N O P2 S4
• SMILES: [Ir]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)(=COC(C)(C)C)C(=S)SC(=S)S3
• Title of publication: Elucidation of Heterocumulene Activation by a Nucleophilic-at-Metal Iridium(I) Carbene
• Authors of publication: Whited, Matthew T.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 161
• a: 16.5763 ± 0.0008 Å
• b: 10.4629 ± 0.0004 Å
• c: 23.7379 ± 0.001 Å
• α: 90°
• β: 101.326 ± 0.003°
• γ: 90°
• Cell volume: 4036.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No