Information card for entry 4310767

Structure parameters

• Chemical name: MoO(dmso)(3,6-DBCat)2_DMSO
• Formula: C32 H52 Mo O7 S2
• Calculated formula: C32 H52 Mo O7 S2
• SMILES: [Mo]12(Oc3c(O1)c(ccc3C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(ccc1C(C)(C)C)C(C)(C)C)(=O)[O]=S(C)C.S(=O)(C)C
• Title of publication: Coordination Complexes of Molybdenum with 3,6-Di-tert-butylcatechol. Addition Products of DMSO, Pyridine N-oxide, and Triphenylarsine Oxide to the Putative [MoVIO(3,6-DBCat)2] Monomer and Self-Assembly of the Chiral [{MoVIO(3,6-DBCat)2}4] Square
• Authors of publication: Cai-Ming Liu; Ebbe Nordlander; Derek Schmeh; Richard Shoemaker; Cortlandt G. Pierpont
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2114 - 2124
• a: 10.6946 ± 0.0001 Å
• b: 11.2383 ± 0.0001 Å
• c: 16.6845 ± 0.0001 Å
• α: 99.523 ± 0.001°
• β: 93.247 ± 0.001°
• γ: 114.664 ± 0.001°
• Cell volume: 1779.48 ± 0.03 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No