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Information card for entry 2232829
Preview
| Coordinates | 2232829.cif |
|---|---|
| Structure factors | 2232829.hkl |
| Original IUCr paper | HTML |
| Chemical name | 17,35-Bis[(2-propyn-1-yloxy)methyl]-2,5,8,11,14,20,23,26,29,32- decaoxatricyclo[31.3.1.1^15,19^]octatriaconta-1(37),15,17,19(38),33,35-hexaene |
|---|---|
| Formula | C36 H48 O12 |
| Calculated formula | C36 H48 O12 |
| SMILES | C#CCOCc1cc2OCCOCCOCCOCCOc3cc(cc(OCCOCCOCCOCCOc(c1)c2)c3)COCC#C |
| Title of publication | Bis{5-[(2-propyn-1-yloxy)methyl]-1,3-phenylene}-32-crown-10 |
| Authors of publication | Yang, Yu; Xu, Zhi-kai; Yang, Deng-ke; Pan, Shao-wu; Jiang, La-sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3244 |
| a | 9.2256 ± 0.0013 Å |
| b | 9.8561 ± 0.0014 Å |
| c | 10.0808 ± 0.0014 Å |
| α | 97.213 ± 0.002° |
| β | 98.658 ± 0.002° |
| γ | 99.226 ± 0.002° |
| Cell volume | 883.9 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (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 2/23/28. |
2232829.cif 2232829.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. |
2232829.cif 2232829.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232829.cif 2232829.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. | 2232829.cif 2232829.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232829.cif 2232829.hkl |
| 31710 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232829 via cif-deposit CGI script. |
2232829.cif |
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Users of the data should acknowledge the original authors of the
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