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Information card for entry 2237751
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| Coordinates | 2237751.cif |
|---|---|
| Structure factors | 2237751.hkl |
| Original IUCr paper | HTML |
| Chemical name | [5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide‒1,2,4,5-tetrafluoro-3,6-diiodobenzene‒methanol (2/3/4) |
|---|---|
| Formula | C146 H168 F12 I8 N4 Na2 O16 |
| Calculated formula | C146 H168 F12 I8 N4 Na2 O16 |
| SMILES | Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.C1c2c3c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)C(C)(C)C)O([Na]12456)Cc7ncccc7)[O]1CC[O]2CC[O]4CC[O]35)[O]6Cc1ncccc1.OC.OC.[I-].[I-].C1c2c3c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)C(C)(C)C)O([Na]12456)Cc7ncccc7)[O]1CC[O]2CC[O]4CC[O]35)[O]6Cc1ncccc1.OC.OC |
| Title of publication | [5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-(3,6-dioxaoctan-1,8-dioxy)-26,28-bis(pyridin-2-ylmethoxy)calix[4]arene]sodium iodide‒1,2,4,5-tetrafluoro-3,6-diiodobenzene‒methanol (2/3/4) |
| Authors of publication | Cavallo, Gabriella; Metrangolo, Pierangelo; Parisi, Melchiorre F.; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | m236 - m237 |
| a | 13.4019 ± 0.0012 Å |
| b | 14.2255 ± 0.0012 Å |
| c | 21.022 ± 0.002 Å |
| α | 85.9 ± 0.02° |
| β | 84.61 ± 0.02° |
| γ | 65.75 ± 0.02° |
| Cell volume | 3635.6 ± 0.8 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223448 (current) | 2019-11-07 | cif/2 Fixing Z values and formulae |
2237751.cif 2237751.hkl |
| 181299 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237751.cif 2237751.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237751.cif 2237751.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237751.cif 2237751.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237751.cif 2237751.hkl |
| 86412 | 2013-07-11 | cif/ Adding structures of 2237751 via cif-deposit CGI script. |
2237751.cif |
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Users of the data should acknowledge the original authors of the
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