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Information card for entry 7200992
Preview
| Coordinates | 7200992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H66 O11 |
|---|---|
| Calculated formula | C49 H66 O11 |
| SMILES | c12cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H]2CC)CC)CC)CC.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.c12cc(c(cc1O)OC)[C@H](c1cc(c(cc1O)OC)[C@H](c1cc(c(cc1O)OC)[C@H](c1cc(c(cc1O)OC)[C@H]2CC)CC)CC)CC.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C |
| Title of publication | Twisting of the resorcinarene core due to solvent effects upon crystallization |
| Authors of publication | Salorinne, Kirsi; Nissinen, Maija |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1572 |
| a | 8.0141 ± 0.0006 Å |
| b | 17.358 ± 0.001 Å |
| c | 17.634 ± 0.0011 Å |
| α | 82.173 ± 0.003° |
| β | 78.215 ± 0.004° |
| γ | 77.5 ± 0.003° |
| Cell volume | 2333.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.3032 |
| Weighted residual factors for all reflections included in the refinement | 0.3207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200992.cif |
| 180340 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/09. |
7200992.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200992.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200992.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200992.cif |
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