Information card for entry 7104137

Structure parameters

• Formula: C64 H108 P6 S8 W2
• Calculated formula: C64 H108 P6 S8 W2
• SMILES: [WH2]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Sc3c4[S]2c2c(S1)c(Sc1c5S[WH2]6([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Sc7c(Sc3cc(c4)C(C)(C)C)cc(cc7[S]6c5cc(c1)C(C)(C)C)C(C)(C)C)cc(c2)C(C)(C)C.c1ccccc1
• Title of publication: p-tert-Butyltetrathiatetramercaptocalix[4]arene as a sulfur-rich platform for molybdenum, tungsten and nickel.
• Authors of publication: Buccella, Daniela; Parkin, Gerard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 289 - 291
• a: 16.5666 ± 0.0018 Å
• b: 19.595 ± 0.002 Å
• c: 23.604 ± 0.003 Å
• α: 90°
• β: 96.152 ± 0.002°
• γ: 90°
• Cell volume: 7618.4 ± 1.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No