Information card for entry 7000121

Structure parameters

• Formula: C28 H44 Cl4 Mo2 N2 O5 S4
• Calculated formula: C28 H44 Cl4 Mo2 N2 O5 S4
• SMILES: C(C)[N+](CC)(CC)CC.O=[Mo]1(O[Mo]2(=O)(=O)Sc3c(c(ccc3Cl)Cl)S2)(=O)Sc2c(c(ccc2Cl)Cl)S1.C(C)[N+](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: 13.6909 ± 0.0008 Å
• b: 9.9329 ± 0.0005 Å
• c: 13.9284 ± 0.0008 Å
• α: 90°
• β: 95.652 ± 0.003°
• γ: 90°
• Cell volume: 1884.92 ± 0.18 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No