Information card for entry 4108009

Structure parameters

• Formula: C92 H99 O4 P S4 W
• Calculated formula: C71 H75 O4 P S4 W
• SMILES: [W]1234(C(=C1c1ccccc1)c1ccccc1)(C(=C2c1ccccc1)c1ccccc1)([P](C)(C)C)Oc1c2[S]4c4c(O3)c(Sc3c(O)c(Sc5c(O)c(Sc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)cc(c3)C(C)(C)C)cc(c4)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: 16.0332 ± 0.0017 Å
• b: 16.501 ± 0.0018 Å
• c: 17.3405 ± 0.0019 Å
• α: 109.434 ± 0.002°
• β: 99.872 ± 0.002°
• γ: 102.302 ± 0.002°
• Cell volume: 4078.1 ± 0.8 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: 0.0722
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No