Information card for entry 1512753

Structure parameters

• Formula: C41.5 H32 Mo O2 P2 S2
• Calculated formula: C38 H28 Mo O2 P2 S2
• SMILES: [Mo]12([P](c3c(S2)cccc3)(c2ccccc2)c2ccccc2)(Sc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C#[O])C#[O]
• Title of publication: Phosphinoarylthiolato molybdenum and iron complexes [M{(SC6H4-2-PPh2)-k2S,P}2(CO)2] (M = Mo, Fe): Analogous composition - Different structure
• Authors of publication: Ana-Maria Valean; Santiago Gomez-Ruiz; Alexandru Lupan; Radu Silaghi-Dumitrescu; Luminita Silaghi-Dumitrescu; Evamarie Hey-Hawkins
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 289 - 294
• a: 11.062 ± 0.005 Å
• b: 13.024 ± 0.005 Å
• c: 13.025 ± 0.005 Å
• α: 98.31 ± 0.005°
• β: 95.226 ± 0.005°
• γ: 95.226 ± 0.005°
• Cell volume: 1838.7 ± 1.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No