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Information card for entry 8101964
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| Coordinates | 8101964.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 5,17-bis(N-tert-butylhydroxyamine)-11,23-dibromo-25,26,27,28- tetrapropoxycalix[4]arene |
|---|---|
| Formula | C48 H64 Br2 N2 O6 |
| Calculated formula | C48 H64 Br2 N2 O6 |
| SMILES | Brc1cc2c(OCCC)c(Cc3c(OCCC)c(Cc4c(OCCC)c(Cc5c(OCCC)c(C2)cc(N(O)C(C)(C)C)c5)cc(Br)c4)cc(N(O)C(C)(C)C)c3)c1 |
| Title of publication | Crystal structure of 5,17-bis(N-tert-butylhydroxyamine)-11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene, C~48~H~64~Br~2~N~2~O~6~ |
| Authors of publication | Zhang, H.; Hu, X.-J.; Liu, J.-K.; Li, Y.; Yang, H.-J.; Wang, R.-J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 203 - 205 |
| a | 13.935 ± 0.003 Å |
| b | 20.589 ± 0.003 Å |
| c | 17.349 ± 0.004 Å |
| α | 90° |
| β | 99.09 ± 0.02° |
| γ | 90° |
| Cell volume | 4915.1 ± 1.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1805 |
| Residual factor for significantly intense reflections | 0.0695 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101964.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101964.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101964.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101964.cif |
| 12703 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101964 via cif-deposit CGI script. |
8101964.cif |
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