Information card for entry 4106269

Structure parameters

• Formula: C96 H120 B2 Ir4 N2 O2
• Calculated formula: C96 H115.6 B2 Ir4 N2 O2
• SMILES: [Ir]1234567([Ir]89%10%11%12%13([Ir]%14%15%16%17%18([Ir]%19%20%21%2218([NH]3%14)[c]1([c]%22([c]%21([c]%20([c]%191C)C)C)C)C)([NH]29)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.O1CCCC1.O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.656 ± 0.004 Å
• b: 15.452 ± 0.004 Å
• c: 36.94 ± 0.009 Å
• α: 90°
• β: 93.354 ± 0.003°
• γ: 90°
• Cell volume: 8351 ± 4 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No