Information card for entry 7050182

Structure parameters

• Formula: C52 H71 N O4
• Calculated formula: C52 H71 N O4
• SMILES: Oc1c2cc(cc1Cc1c(OCCC)c(Cc3c(O)c(Cc4c(OCCC)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C.CC#N
• Title of publication: An integrated approach to the study of the recognition of guests containing CH3 and CH2 acidic groups by differently rigidified cone p-tert-butylcalix[4]arene derivativesElectronic supplementary information (ESI) available: experimental conditions used for calorimetric measurements. See http://www.rsc.org/suppdata/nj/b3/b308996g/
• Authors of publication: Arena, Giuseppe; Contino, Annalinda; Longo, Elisa; Spoto, Giuseppe; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 56
• a: 19.892 ± 0.005 Å
• b: 19.296 ± 0.005 Å
• c: 12.102 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.69 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4645 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.472
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No