Information card for entry 4132853

Structure parameters

• Formula: C54 H59 Cl2 Fe2 O2 P3 S3
• Calculated formula: C54 H59 Cl2 Fe2 O2 P3 S3
• SMILES: [Fe]1234([H][Fe]561(Sc1c([P]6(C6CCCCC6)C6CCCCC6)cccc1)([S]2CCC[S]35)C#[O])([P](c1ccccc1)(c1c([P]4(c2ccccc2)c2ccccc2)cccc1)c1ccccc1)C#[O].ClCCl
• 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: 12.9127 ± 0.0005 Å
• b: 15.209 ± 0.0006 Å
• c: 27.6092 ± 0.0009 Å
• α: 90°
• β: 90.251 ± 0.003°
• γ: 90°
• Cell volume: 5422.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No