Information card for entry 7043565

Structure parameters

• Formula: C32 H29 Mo O3 P S2
• Calculated formula: C32 H29 Mo O3 P S2
• SMILES: [Mo]12([S](c3ccccc3)CC(C)(C[P]1(c1ccccc1)c1ccccc1)C[S]2c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Spectroscopic and Reactivity Differences in Metal Complexes Derived from Sulfur Containing Triphos Homologs
• Authors of publication: Petuker, Anette; Gerschel, Philipp; Piontek, Stefan; Ritterskamp, Nadine; Wittkamp, Florian; Iffland, Linda; Miller, Reece Graham; van Gastel, Maurice; Apfel, Ulf-Peter
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.9008 ± 0.0006 Å
• b: 16.6383 ± 0.0011 Å
• c: 15.8862 ± 0.0009 Å
• α: 90°
• β: 97.751 ± 0.006°
• γ: 90°
• Cell volume: 2855 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No