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Information card for entry 2233938
Preview
| Coordinates | 2233938.cif |
|---|---|
| Structure factors | 2233938.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 6,7-Bis(bromomethyl)-2,11,18,21,24,27- hexaoxatetracyclo[26.4.0.0^4,9^.0^12,17^]dotriaconta- 1(28),4,6,8,12(17),13,15,29,31-nonaene dichloromethane monosolvate |
|---|---|
| Formula | C29 H32 Br2 Cl2 O6 |
| Calculated formula | C29 H32 Br2 Cl2 O6 |
| SMILES | BrCc1cc2COc3ccccc3OCCOCCOCCOc3ccccc3OCc2cc1CBr.C(Cl)Cl |
| Title of publication | 6,7-Bis(bromomethyl)-2,11,18,21,24,27-hexaoxatetracyclo[26.4.0.0^4,9^.0^12,17^]dotriaconta-1(28),4,6,8,12(17),13,15,29,31-nonaene dichloromethane monosolvate |
| Authors of publication | Beack, Hyun Jin; Yoo, Seung Mee; Kim, Jae Eun; Sim, Wonbo; Lee, Jai Young |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o720 |
| a | 9.133 ± 0.003 Å |
| b | 12.191 ± 0.004 Å |
| c | 15.038 ± 0.006 Å |
| α | 66.116 ± 0.007° |
| β | 85.263 ± 0.009° |
| γ | 77.08 ± 0.006° |
| Cell volume | 1492.1 ± 0.9 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1842 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.2427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233938.cif 2233938.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233938.cif 2233938.hkl |
| 181261 | 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 2/23/39. |
2233938.cif 2233938.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. |
2233938.cif 2233938.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233938.cif 2233938.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. | 2233938.cif 2233938.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233938.cif 2233938.hkl |
| 51196 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233938 via cif-deposit CGI script. |
2233938.cif |
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Users of the data should acknowledge the original authors of the
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