Information card for entry 7027723

Structure parameters

• Formula: C38 H31 Fe3 O6 P3 S
• Calculated formula: C38 H31 Fe3 O6 P3 S
• SMILES: [Fe]1234([Fe]56([Fe]1([P]5(c1ccccc1)c1ccccc1)([P]2(c1ccccc1)c1ccccc1)([S]36)(C#[O])C#[O])(C4=O)(C#[O])C#[O])([P](C)(C)c1ccccc1)C#[O]
• Title of publication: Synthesis of a sulfido-capped triiron cluster with bridging phosphido ligands and its reactions with alkynes, phosphites and phosphines †
• Authors of publication: Choi, Nick; Conole, Gráinne; Kessler, Margalith; King, Jason D.; Mays, Martin J.; McPartlin, Mary; Pateman, Giles E.; Solan, Gregory A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 3941
• a: 12.574 ± 0.002 Å
• b: 16.1199 ± 0.0013 Å
• c: 18.8859 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3828 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 570 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No