Information card for entry 7004176

Structure parameters

• Formula: C31 H50 F3 Ir2 N O3 P2 S
• Calculated formula: C31 H48 F3 Ir2 N O3 P2 S
• SMILES: [Ir]12345([P](C)(C)C[P]([Ir]6789([n]%10c5cccc%10)[c]5([c]6([c]7([c]8([c]95C)C)C)C)C)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: C‒H activation on a diphosphine and hydrido-bridged diiridium complex: generation and detection of an active IrII‒IrII species [(Cp*Ir)2(μ-dmpm)(μ-H)]+
• Authors of publication: Takahashi, Yoshinori; Nonogawa, Mitsuru; Fujita, Ken-ichi; Yamaguchi, Ryohei
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3546 - 3552
• a: 17.7878 ± 0.0014 Å
• b: 12.3618 ± 0.0017 Å
• c: 18.402 ± 0.002 Å
• α: 90°
• β: 117.595 ± 0.007°
• γ: 90°
• Cell volume: 3586.1 ± 0.7 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No