Information card for entry 4114257

Structure parameters

• Formula: C39 H59 F3 Ir2 O3 P2 S
• Calculated formula: C39 H59 F3 Ir2 O3 P2 S
• SMILES: [Ir]12345([P](C[P]([IrH]6789([c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)[H]5)(C)C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.c1(ccccc1)C
• Title of publication: Inter- and Intramolecular Activation of Aromatic C-H Bonds by Diphosphine and Hydrido-Bridged Dinuclear Iridium Complexes
• Authors of publication: Ken-ichi Fujita; Hirohide Nakaguma; Taro Hamada; Ryohei Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12368 - 12369
• a: 13.702 ± 0.003 Å
• b: 14.763 ± 0.004 Å
• c: 11.466 ± 0.005 Å
• α: 112.75 ± 0.03°
• β: 97.02 ± 0.03°
• γ: 98.27 ± 0.02°
• Cell volume: 2076.1 ± 1.3 ų
• Cell temperature: 203.2 K
• Ambient diffraction temperature: 203.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections: 1.302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No