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Information card for entry 2238181
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| Coordinates | 2238181.cif |
|---|---|
| Structure factors | 2238181.hkl |
| Original IUCr paper | HTML |
| Chemical name | 15,20,46,51,64,69,74,79-Octaoxatridecacyclo[32.28.8.8^3,28^.1^13,53^.1^22,44^.0^9,14^.0^21,26^.0^38,70^.0^40,45^.0^52,57^.0^59,63^.0^7,80^.0^32,73^]octaconta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetracosaene benzene monosolvate |
|---|---|
| Formula | C78 H78 O8 |
| Calculated formula | C78 H78 O8 |
| SMILES | C1CCOc2c3cccc2Cc2cccc4c2OCCCCOc2c5Cc6c(OC1)c(ccc6)Cc1cccc6c1OCCCCOc1c(C3)cccc1Cc1cccc(C4)c1OCCCCOc1c(Cc2ccc5)cccc1C6.c1ccccc1 |
| Title of publication | Calixarene-based molecular capsule from olefin metathesis |
| 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 | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1001 - o1002 |
| a | 14.8804 ± 0.001 Å |
| b | 17.3004 ± 0.0011 Å |
| c | 12.1888 ± 0.0008 Å |
| α | 90° |
| β | 103.929 ± 0.007° |
| γ | 90° |
| Cell volume | 3045.6 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1252 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.2183 |
| Weighted residual factors for all reflections included in the refinement | 0.2488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 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 2/23/81. |
2238181.cif 2238181.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. |
2238181.cif 2238181.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. |
2238181.cif 2238181.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238181.cif 2238181.hkl |
| 87428 | 2013-08-27 | cif/ Adding structures of 2238181 via cif-deposit CGI script. |
2238181.cif |
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Users of the data should acknowledge the original authors of the
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