Information card for entry 4111219

Structure parameters

• Formula: C77 H86 O4 W
• Calculated formula: C72 H74 O4 W
• SMILES: [W]123(Oc4c5Cc6c(O1)c(Cc1c(O2)c(Cc2c(O3)c(Cc4cc(c5)C(C)(C)C)cc(c2)C(C)(C)C)cc(c1)C(C)(C)C)cc(c6)C(C)(C)C)=C(C(=C(Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: p-tert-Butylcalix[4]arene Complexes of Molybdenum and Tungsten: Reactivity of the Calixarene Methylene CH Bond and the Facile Migration of the Metal around the Phenolic Rim of the Calixarene
• Authors of publication: Daniela Buccella; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16358 - 16364
• a: 11.2558 ± 0.0011 Å
• b: 14.5191 ± 0.0017 Å
• c: 21.579 ± 0.002 Å
• α: 99.54 ± 0.002°
• β: 91.222 ± 0.004°
• γ: 110.178 ± 0.002°
• Cell volume: 3252.6 ± 0.6 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No