Information card for entry 7043562

Structure parameters

• Formula: C42 H42 Mo O4 P2 S
• Calculated formula: C42 H42 Mo O4 P2 S
• SMILES: [Mo]12([S](CC(C)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].O1CCCC1
• 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: 10.2574 ± 0.0007 Å
• b: 17.4761 ± 0.0009 Å
• c: 21.2556 ± 0.0015 Å
• α: 90°
• β: 100.417 ± 0.007°
• γ: 90°
• Cell volume: 3747.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No