Information card for entry 4072425

Structure parameters

• Formula: C35 H65 Ir N3 P3
• Calculated formula: C35 H65 Ir N3 P3
• SMILES: [IrH]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)([P](C)(C)C)CN(C)CCN(C)C
• Title of publication: Synthesis and Reactivity of Iridium(III) Dihydrido Aminocarbenes
• Authors of publication: Whited, Matthew T.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5737
• a: 10.5431 ± 0.0009 Å
• b: 16.3967 ± 0.0013 Å
• c: 21.8123 ± 0.0018 Å
• α: 90°
• β: 94.963 ± 0.002°
• γ: 90°
• Cell volume: 3756.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No