Information card for entry 4132855

Structure parameters

• Formula: C85 H70 B F24 Fe2 O2 P3 S3
• Calculated formula: C85 H70 B F24 Fe2 O2 P3 S3
• Title of publication: Terminal Thiolate-Dominated H/D Exchanges and H₂ Release: Diiron Thiol-Hydride.
• Authors of publication: Yu, Xin; Pang, Maofu; Zhang, Shengnan; Hu, Xinlong; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11454 - 11463
• a: 17.9369 ± 0.0005 Å
• b: 18.5508 ± 0.0006 Å
• c: 18.5978 ± 0.0006 Å
• α: 87.191 ± 0.003°
• β: 75.218 ± 0.003°
• γ: 72.693 ± 0.003°
• Cell volume: 5710.2 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No