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Information card for entry 7112198
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| Coordinates | 7112198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
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