Information card for entry 4310768

Structure parameters

• Chemical name: MoO(OPy)(3,6-DBCat)2
• Formula: C33 H45 Mo N O6
• Calculated formula: C33 H45 Mo N O6
• SMILES: [Mo]12(=O)([O]=n3ccccc3)(Oc3c(O1)c(ccc3C(C)(C)C)C(C)(C)C)Oc1c(O2)c(ccc1C(C)(C)C)C(C)(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: 10.34 ± 0.0001 Å
• b: 10.6052 ± 0.0003 Å
• c: 17.1703 ± 0.0003 Å
• α: 82.243 ± 0.001°
• β: 76.346 ± 0.001°
• γ: 60.842 ± 0.001°
• Cell volume: 1597.35 ± 0.06 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No