Information card for entry 4108286

Structure parameters

• Formula: C44 H57 Cl Ir P S
• Calculated formula: C44 H57 Cl Ir P S
• SMILES: [Ir]1234(Cl)(Sc5c(cccc5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([P](C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.Cc1ccccc1
• 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: 8.751 ± 0.005 Å
• b: 37.922 ± 0.016 Å
• c: 11.966 ± 0.007 Å
• α: 90°
• β: 92.817 ± 0.01°
• γ: 90°
• Cell volume: 3966 ± 4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• 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: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No