Information card for entry 4310766

Structure parameters

• Chemical name: Mo(O-i-Pr)2(3,6-DBCat)2
• Formula: C34 H54 Mo O6
• Calculated formula: C34 H54 Mo O6
• SMILES: c12c(c(ccc1C(C)(C)C)C(C)(C)C)O[Mo]1(O2)(OC(C)C)(Oc2c(c(ccc2C(C)(C)C)C(C)(C)C)O1)OC(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: 11.1595 ± 0.0002 Å
• b: 29.0306 ± 0.0006 Å
• c: 11.8944 ± 0.0002 Å
• α: 90°
• β: 116.703 ± 0.001°
• γ: 90°
• Cell volume: 3442.42 ± 0.11 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.0869
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No