Information card for entry 4132856

Structure parameters

• Formula: C56 H64 B Cl4 F4 Fe2 O2 P3 S3
• Calculated formula: C56 H64 B Cl4 F4 Fe2 O2 P3 S3
• SMILES: [Fe]1234([H][Fe]561([S]2CCC[S]35)([P](c1c([P]6(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1)C#[O])([S](C)c1c([P]4(C2CCCCC2)C2CCCCC2)cccc1)C#[O].ClCCl.ClCCl.[B](F)(F)(F)[F-]
• 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: 12.9031 ± 0.0005 Å
• b: 14.8618 ± 0.0006 Å
• c: 17.6715 ± 0.0007 Å
• α: 97.274 ± 0.003°
• β: 107.312 ± 0.003°
• γ: 109.106 ± 0.004°
• Cell volume: 2961.3 ± 0.2 ų
• Cell temperature: 172.9 ± 0.5 K
• Ambient diffraction temperature: 172.9 ± 0.5 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No