Information card for entry 7000119

Structure parameters

• Formula: C24 H36 Cl4 Mo N2 O S4
• Calculated formula: C24 H36 Cl4 Mo N2 O S4
• SMILES: [Mo]12(Sc3c(S1)c(Cl)ccc3Cl)(Sc1c(S2)c(Cl)ccc1Cl)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: A new series of molybdenum-(IV), -(V), and -(VI) dithiolate compounds as active site models of molybdoenzymes: preparation, crystal structures, spectroscopic/electrochemical properties and reactivity in oxygen atom transfer.
• Authors of publication: Sugimoto, Hideki; Tarumizu, Makoto; Tanaka, Koji; Miyake, Hiroyuki; Tsukube, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 21
• Pages of publication: 3558 - 3565
• a: 7.822 ± 0.004 Å
• b: 16.049 ± 0.007 Å
• c: 25.348 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3182 ± 3 ų
• Cell temperature: 123 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No