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Information card for entry 2017713
Preview
| Coordinates | 2017713.cif |
|---|---|
| Structure factors | 2017713.hkl |
| Original IUCr paper | HTML |
| Chemical name | 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate |
|---|---|
| Formula | C49 H62 Cl6 O4 |
| Calculated formula | C49 H62 Cl6 O4 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.C=CCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C |
| Title of publication | 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate |
| Authors of publication | Gruber, Tobias; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o334 - o336 |
| a | 28.8774 ± 0.0007 Å |
| b | 16.8275 ± 0.0007 Å |
| c | 23.3186 ± 0.0008 Å |
| α | 90° |
| β | 120.068 ± 0.002° |
| γ | 90° |
| Cell volume | 9806.5 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017713.cif 2017713.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017713.cif 2017713.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017713.cif 2017713.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017713.cif 2017713.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017713.cif 2017713.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017713.cif 2017713.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017713.cif |
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