Information card for entry 7704674

Structure parameters

• Formula: C15 H13 Fe Mo O6 P S2
• Calculated formula: C15 H13 Fe Mo O6 P S2
• SMILES: [Mo]12([Fe]3([S]1c1ccccc1[S]23)(C#[O])(C#[O])C#[O])([P](C)(C)C)(C#[O])(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: 6.4434 ± 0.0006 Å
• b: 17.1407 ± 0.0015 Å
• c: 17.5328 ± 0.0016 Å
• α: 90°
• β: 91.331 ± 0.001°
• γ: 90°
• Cell volume: 1935.9 ± 0.3 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 7
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No