Information card for entry 7704676

Structure parameters

• Formula: C17 H22 Fe Mo O5 P2 S2
• Calculated formula: C17 H22 Fe Mo O5 P2 S2
• SMILES: [Mo]12([Fe]3([S]1c1ccccc1[S]23)(C#[O])(C#[O])C#[O])([P](C)(C)C)([P](C)(C)C)(C#[O])C#[O]
• Title of publication: Benzenedithiolate-bridged MoFe complexes: structures, oxidation states, and reactivities.
• Authors of publication: Tsukada, Satoru; Abe, Takayuki; Abe, Naoya; Nakashima, Satoru; Yamamoto, Kazuki; Gunji, Takahiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 26
• Pages of publication: 9048 - 9056
• a: 13.9751 ± 0.0011 Å
• b: 12.735 ± 0.001 Å
• c: 25.293 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4501.5 ± 0.6 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No