Information card for entry 4068601

Structure parameters

• Formula: C27 H40 Ir N P2 S
• Calculated formula: C27 H40 Ir N P2 S
• SMILES: [Ir]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)C#[S]
• 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: 13.8273 ± 0.001 Å
• b: 13.4512 ± 0.0009 Å
• c: 16.6229 ± 0.0012 Å
• α: 90°
• β: 113.66 ± 0.005°
• γ: 90°
• Cell volume: 2831.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2813
• Weighted residual factors for all reflections included in the refinement: 0.2971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No