Information card for entry 4106270

Structure parameters

• Formula: C44 H54 B Ir2 N
• Calculated formula: C44 H52 B Ir2 N
• SMILES: [Ir]12345([Ir]6789([NH2]1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.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: 13.517 ± 0.003 Å
• b: 20.4 ± 0.005 Å
• c: 14.527 ± 0.004 Å
• α: 90°
• β: 94.579 ± 0.004°
• γ: 90°
• Cell volume: 3993 ± 1.7 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No