Information card for entry 7107221

Structure parameters

• Common name: 1,3-Dipentoxy-p-tert-butylcalix(4)areneH2
• Chemical name: 1,3-Dipentoxy-p-tert-butylcalix[4]areneH2
• Formula: C56 H79 N O4
• Calculated formula: C56 H79 N O4
• SMILES: c1(c2Cc3c(c(Cc4c(c(Cc5c(c(Cc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)OCCCCC)cc(c3)C(C)(C)C)O)OCCCCC.C(#N)C
• Title of publication: Cellular uptake of a fluorescent vanadyl sulfonylcalix[4]arene
• Authors of publication: Carl Redshaw; Mark R. J. Elsegood; Joseph A. Wright; Hugo Baillie-Johnson; Takehiko Yamato; Stephen De Giovanni; Anja Mueller
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1129
• a: 19.68 ± 0.0007 Å
• b: 11.5784 ± 0.0004 Å
• c: 23.5588 ± 0.0009 Å
• α: 90°
• β: 109.527 ± 0.004°
• γ: 90°
• Cell volume: 5059.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.1611
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No