Information card for entry 4108010

Structure parameters

• Formula: C70 H114 O4 P6 S4 W2
• Calculated formula: C70 H114 O4 P6 S4 W2
• SMILES: [WH2]12(Oc3c4Sc5c6O[WH2]7(Oc8c(Sc9c(O1)c([S]2c3cc(c4)C(C)(C)C)cc(c9)C(C)(C)C)cc(cc8[S]7c6cc(c5)C(C)(C)C)C(C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.c1ccccc1.c1ccccc1
• 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: 12.3356 ± 0.0008 Å
• b: 12.4148 ± 0.0008 Å
• c: 15.2081 ± 0.0009 Å
• α: 75.851 ± 0.001°
• β: 68.304 ± 0.001°
• γ: 74.616 ± 0.001°
• Cell volume: 2058.5 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No