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Information card for entry 1507448
Preview
| Coordinates | 1507448.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | resorcinarene |
|---|---|
| Formula | C80 H64 N4 O22 |
| Calculated formula | C80 H64 N4 O22 |
| SMILES | [C@@H]1(CCC)c2c3cc4c(c2)[C@H](CCC)c2c(cc(c(c2)[C@H](CCC)c2c(cc(c(c2)[C@H](CCC)c2c(cc(c1c2)OC(=O)c1ccccc1)OC(=O)c1ccccc1)Oc1c(cc(c(c1)O3)N(=O)=O)N(=O)=O)Oc1c(cc(c(c1)O4)N(=O)=O)N(=O)=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.O.O |
| Title of publication | Rigid Tetranitroresorcinarenes |
| Authors of publication | Shivanyuk, Alexander; Far, Adel Rafai; Rebek, Julius |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 1555 |
| a | 22.191 ± 0.009 Å |
| b | 15.293 ± 0.007 Å |
| c | 22.856 ± 0.011 Å |
| α | 90° |
| β | 106.303 ± 0.008° |
| γ | 90° |
| Cell volume | 7445 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.3773 |
| Residual factor for significantly intense reflections | 0.1066 |
| Weighted residual factors for significantly intense reflections | 0.2713 |
| Weighted residual factors for all reflections included in the refinement | 0.4151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201369 (current) | 2017-09-27 | cif/ (antanas@echidna.ibt.lt) Removing the _chemical_melting_point data item in entries 1504567, 1504568, 1507448, 1520058, 1520060, 1520061, 2013332, 2017554, 2106777, 2106778, 2202075, 4315432, 4315497, 4341465, 7215126, 7223978, 8100256, 8100736, 8102602, 8103310 since it contained the _chemical_formula_sum data item values and not the melting temperature. |
1507448.cif |
| 176729 | 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 1. |
1507448.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507448.cif |
| 53973 | 2012-04-20 | cif/ Adding structures of 1507448 via cif-deposit CGI script. |
1507448.cif |
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Users of the data should acknowledge the original authors of the
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