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Information card for entry 2240829
Preview
| Coordinates | 2240829.cif |
|---|---|
| Structure factors | 2240829.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5^2^-[(5-Bromopentyl)oxy]-1^2^,1^14^,3^5^,5^5^-tetra-<i>tert</i>-butyl-1^7^,1^8^,1^9^,1^10^-tetrahydro-1^6^<i>H</i>,1^16^<i>H</i>-1(4,12)-dibenzo[<i>b</i>,<i>e</i>][1,7]dioxacyclododecina-3,5(1,3)-dibenzenacyclohexaphan-3^2^-ol |
|---|---|
| Formula | C54 H72 Br O4 |
| Calculated formula | C54 H72 Br O4 |
| Title of publication | Crystal structure of a mono-bridged calix[4]arene |
| Authors of publication | Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 772 - 775 |
| a | 34.73 ± 0.005 Å |
| b | 14.7386 ± 0.0007 Å |
| c | 25.903 ± 0.004 Å |
| α | 90° |
| β | 132.36 ± 0.02° |
| γ | 90° |
| Cell volume | 9797 ± 4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1361 |
| Residual factor for significantly intense reflections | 0.1087 |
| Weighted residual factors for significantly intense reflections | 0.3039 |
| Weighted residual factors for all reflections included in the refinement | 0.337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240829.cif 2240829.hkl |
| 139197 | 2015-06-14 | cif/ hkl/ Adding structures of 2240829 via cif-deposit CGI script. |
2240829.cif 2240829.hkl |
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Users of the data should acknowledge the original authors of the
structural data.