Information card for entry 4108287

Structure parameters

• Formula: C69 H61 B F24 Ir P S
• Calculated formula: C69 H52 B F23.88 Ir P S
• Title of publication: Reversible Heterolysis of H2 Mediated by an M-S(Thiolate) Bond (M = Ir, Rh): A Mechanistic Implication for [NiFe] Hydrogenase
• Authors of publication: Yasuhiro Ohki; Mayumi Sakamoto; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11610 - 11611
• a: 19.474 ± 0.003 Å
• b: 18.11 ± 0.003 Å
• c: 19.662 ± 0.003 Å
• α: 90°
• β: 93.912 ± 0.002°
• γ: 90°
• Cell volume: 6918.1 ± 1.9 ų
• Cell temperature: 173.1 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: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No