Information card for entry 4121484

Structure parameters

• Common name: CS-14145
• Chemical name: hartwig33
• Formula: C96 H81 Cl2 Ir2 N O11 P4
• Calculated formula: C96 H81 Cl2 Ir2 N O11 P4
• SMILES: c12cc3cc(ccc3n1[IrH]13([P](c4ccccc4)(c4ccccc4)c4ccc5c(c4c4c6c(ccc4[P]1(c1ccccc1)c1ccccc1)OCO6)OCO5)[Cl][IrH]12([P](c2ccccc2)(c2ccccc2)c2ccc4c(c2c2c5c(ccc2[P]1(c1ccccc1)c1ccccc1)OCO5)OCO4)[Cl]3)C(=O)OC.c1ccccc1.CCOCC
• Title of publication: Iridium-Catalyzed, Intermolecular Hydroamination of Unactivated Alkenes with Indoles.
• Authors of publication: Sevov, Christo S.; Zhou, Jianrong Steve; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3200
• a: 18.4583 ± 0.0015 Å
• b: 18.8093 ± 0.0015 Å
• c: 26.944 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9354.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No