Information card for entry 7000123

Structure parameters

• Formula: C24 H40 Mo N2 O4 S2
• Calculated formula: C24 H40 Mo N2 O4 S2
• SMILES: c12c(cccc1)O[Mo]1(=O)(S2)(=O)Oc2c(cccc2)S1.C(C)[NH+](CC)CC.C(C)[NH+](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: 20.287 ± 0.002 Å
• b: 10.5551 ± 0.0006 Å
• c: 12.7613 ± 0.001 Å
• α: 90°
• β: 99.694 ± 0.004°
• γ: 90°
• Cell volume: 2693.6 ± 0.4 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No