Information card for entry 4068603

Structure parameters

• Formula: C33 H45 Ir N2 P2
• Calculated formula: C33 H45 Ir N2 P2
• 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#[N]c1ccccc1
• 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: 12.9701 ± 0.0012 Å
• b: 10.43 ± 0.0016 Å
• c: 23.824 ± 0.003 Å
• α: 90°
• β: 95.658 ± 0.004°
• γ: 90°
• Cell volume: 3207.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.375
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No