Information card for entry 7112198

Structure parameters

• Common name: 5,11,17,23-tetra-carboxy-25,26,27,28-tetradodecyloxycalix[4]arene
• Formula: C105 H145 N5 O12
• Calculated formula: C100 H140 N4 O12
• Title of publication: Polymorphism control of an active pharmaceutical ingredient beneath calixarene-based Langmuir monolayers
• Authors of publication: Ludovico G. Tulli; Negar Moridi; Wenjie Wang; Kaisa Helttunen; Markus Neuburger; David Vaknin; Wolfgang Meier; Patrick Shahgaldian
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3938
• a: 12.0887 ± 0.0003 Å
• b: 12.9462 ± 0.0003 Å
• c: 32.3959 ± 0.0008 Å
• α: 96.255 ± 0.002°
• β: 94.2284 ± 0.0019°
• γ: 98.8577 ± 0.0019°
• Cell volume: 4958.6 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.1013
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2611
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No