Information card for entry 7000122

Structure parameters

• Formula: C12 H4 Cl4 S4
• Calculated formula: C12 H4 Cl4 S4
• SMILES: c12c(c(ccc1Cl)Cl)SSc1c(c(ccc1Cl)Cl)SS2
• 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: 4.289 ± 0.002 Å
• b: 13.968 ± 0.005 Å
• c: 11.991 ± 0.005 Å
• α: 90°
• β: 93.528 ± 0.008°
• γ: 90°
• Cell volume: 717 ± 0.5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• 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: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No