Information card for entry 7050181

Structure parameters

• Formula: C54 H70 Cl N O6
• Calculated formula: C54 H59 Cl0.99 N O6
• 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: 11.237 ± 0.005 Å
• b: 19.743 ± 0.005 Å
• c: 12.286 ± 0.005 Å
• α: 90 ± 0.005°
• β: 113.688 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2496 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.3275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No