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Information card for entry 2235062
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| Coordinates | 2235062.cif |
|---|---|
| Structure factors | 2235062.hkl |
| Original IUCr paper | HTML |
| Chemical name | (15<i>E</i>,40<i>E</i>,60<i>E</i>)-65,74-bis(prop-2-en-1-yloxy)- 13,18,38,43,58,63-hexaoxadodecacyclo[28.26.8.7^20,36^.1^11,45^.1^51,55^. 0^5,57^.0^7,12^.0^19,24^.0^26,64^.0^32,37^.0^44,49^.1^68,72^]tetraheptaconta- 1,3,5(57),7,9,11,15,19(24),20,22,26,28,30(64),32,34,36,40,44(49),45,47,51,53, 55(65),60,68,70,72(74)-heptacosaene |
|---|---|
| Formula | C74 H68 O8 |
| Calculated formula | C73.994 H68 O8 |
| SMILES | C=CCOc1c2cccc1Cc1cccc3c1OC/C=C/COc1c4Cc5c6OC/C=C\COc7c(C2)cccc7Cc2cccc(C3)c2OC/C=C/COc2c(Cc1ccc4)cccc2Cc1c(c(Cc6ccc5)ccc1)OCC=C |
| Title of publication | A bis-calixarene 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 | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1833 - o1834 |
| a | 29.075 ± 0.003 Å |
| b | 12.1376 ± 0.0011 Å |
| c | 16.9475 ± 0.0007 Å |
| α | 90° |
| β | 94.992 ± 0.005° |
| γ | 90° |
| Cell volume | 5958.1 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1108 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.2081 |
| Weighted residual factors for all reflections included in the refinement | 0.261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235062.cif 2235062.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. |
2235062.cif 2235062.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235062.cif 2235062.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. | 2235062.cif 2235062.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235062.cif 2235062.hkl |
| 61710 | 2012-07-05 | cif/ Adding structures of 2235062 via cif-deposit CGI script. |
2235062.cif |
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Users of the data should acknowledge the original authors of the
structural data.