Information card for entry 4132857

Structure parameters

• Formula: C57 H62 B Cl6 F4 Fe2 O3 P3 S3
• Calculated formula: C57 H62 B Cl6 F4 Fe2 O3 P3 S3
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)c2ccccc2[P](c2ccccc2)(c2ccccc2)[Fe]231(C#[O])[S]1CCC[S]2[Fe]21(C#[O])(C#[O])[P](c1c(cccc1)[S]32)(C1CCCCC1)C1CCCCC1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 12.6592 ± 0.0002 Å
• b: 21.1825 ± 0.0004 Å
• c: 23.4254 ± 0.0004 Å
• α: 90°
• β: 97.296 ± 0.002°
• γ: 90°
• Cell volume: 6230.74 ± 0.19 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No