Information card for entry 4114258

Structure parameters

• Formula: C30 H49 F3 Ir2 O4 P2 S
• Calculated formula: C30 H47 F3 Ir2 O4 P2 S
• SMILES: [Ir]1234([P](C[P]([Ir]5678[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)(C)C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)c1occc1.S(=O)(=O)([O-])C(F)(F)F
• 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: 10.845 ± 0.003 Å
• b: 19.462 ± 0.004 Å
• c: 17.299 ± 0.004 Å
• α: 90°
• β: 107.7 ± 0.02°
• γ: 90°
• Cell volume: 3478.4 ± 1.5 ų
• Cell temperature: 203.2 K
• Ambient diffraction temperature: 203.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No