Information card for entry 4303560

Structure parameters

• Formula: C44 H48 Cl2 Mo N O6 P S4
• Calculated formula: C44 H48 Cl2 Mo N O6 P S4
• SMILES: [Mo]12(Sc3c(S1)c(Cl)ccc3Cl)(SC(=C(S2)C(=O)OC)C(=O)OC)(=O)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC
• Title of publication: Dioxomolybdenum(VI) Complexes with Ene-1,2-dithiolate Ligands: Synthesis, Spectroscopy, and Oxygen Atom Transfer Reactivity
• Authors of publication: Hideki Sugimoto; Susumu Tatemoto; Koichiro Suyama; Hiroyuki Miyake; Shinobu Itoh; Chao Dong; Jing Yang; Martin L. Kirk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10581 - 10590
• a: 18.557 ± 0.004 Å
• b: 12.9 ± 0.002 Å
• c: 19.479 ± 0.005 Å
• α: 90°
• β: 104.704 ± 0.005°
• γ: 90°
• Cell volume: 4510.3 ± 1.7 ų
• Cell temperature: 100.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No