Information card for entry 4108007

Structure parameters

• Formula: C66.5 H95 O12 P3 S4 W
• Calculated formula: C66.5 H95 O12 P3 S4 W
• SMILES: [WH2]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc3c4S(=[O]2)(=O)c2c(O1)c(S(=O)(=O)c1c(O)c(S(=O)(=O)c5c(O)c(S(=O)(=O)c3cc(c4)C(C)(C)C)cc(c5)C(C)(C)C)cc(c1)C(C)(C)C)cc(c2)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Mononuclear and Dinuclear Molybdenum and Tungsten Complexes of p-tert-Butyltetrathiacalix[4]arene and p-tert-Butyltetrasulfonylcalix[4]arene: Facile Cleavage of the Calixarene Ligand Framework by Nickel
• Authors of publication: Daniela Buccella; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8617 - 8619
• a: 13.6182 ± 0.0006 Å
• b: 15.7406 ± 0.0006 Å
• c: 17.2203 ± 0.0007 Å
• α: 84.063 ± 0.001°
• β: 73.404 ± 0.001°
• γ: 83.212 ± 0.001°
• Cell volume: 3503.3 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No