Information card for entry 4108006

Structure parameters

• Formula: C67 H91 O12 P3 S4 W
• Calculated formula: C49 H73 O12 P3 S4 W
• SMILES: [WH]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
• 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: 14.1372 ± 0.0006 Å
• b: 24.2372 ± 0.0011 Å
• c: 21.5715 ± 0.001 Å
• α: 90°
• β: 107.351 ± 0.001°
• γ: 90°
• Cell volume: 7055.1 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No