Information card for entry 1512754

Structure parameters

• Formula: C42 H36 Fe O3 P2 S2
• Calculated formula: C38 H28 Fe O2 P2 S2
• SMILES: [Fe]12(Sc3c([P]1(c1ccccc1)c1ccccc1)cccc3)(Sc1c([P]2(c2ccccc2)c2ccccc2)cccc1)(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: 18.889 ± 0.002 Å
• b: 9.8572 ± 0.0008 Å
• c: 21.208 ± 0.003 Å
• α: 90°
• β: 112.074 ± 0.013°
• γ: 90°
• Cell volume: 3659.3 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No