Information card for entry 4132854

Structure parameters

• Formula: C54 H60 B Cl2 F4 Fe2 O2 P3 S3
• Calculated formula: C54 H60 B Cl2 F4 Fe2 O2 P3 S3
• SMILES: c1(ccccc1)[P]1(c2ccccc2[P](c2ccccc2)(c2ccccc2)[Fe]2341(C#[O])[H][Fe]152(C#[O])([P](C2CCCCC2)(C2CCCCC2)c2ccccc2[SH]5)[S]3CCC[S]41)c1ccccc1.[B](F)(F)(F)[F-].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: 13.971 ± 0.002 Å
• b: 25.09 ± 0.004 Å
• c: 18.274 ± 0.003 Å
• α: 90°
• β: 102.738 ± 0.002°
• γ: 90°
• Cell volume: 6248 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1201
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No