Information card for entry 4106267

Structure parameters

• Formula: C22 H33 F6 Ir2 N O6 S2
• Calculated formula: C22 H33 F6 Ir2 N O6 S2
• SMILES: [Ir]1234567([Ir]89%10%11([O]=S(=O)(O1)C(F)(F)F)([NH2]2)([c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)[H]7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional Parent Imido (NH)-Bridged Diiridium Complex
• Authors of publication: Takashi Kimura; Naoyuki Koiso; Koji Ishiwata; Shigeki Kuwata; Takao Ikariya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8880 - 8883
• a: 9.145 ± 0.002 Å
• b: 25.893 ± 0.006 Å
• c: 12.708 ± 0.003 Å
• α: 90°
• β: 106.34 ± 0.002°
• γ: 90°
• Cell volume: 2887.6 ± 1.1 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No