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Information card for entry 7204173
Preview
| Coordinates | 7204173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C108 H54 O6 |
|---|---|
| Calculated formula | C76 H54 O6 |
| SMILES | c1(c2cc3cc(ccc3c1COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COC2)C(C)(C)C)O.c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42.c1(c2cc3cc(ccc3c1COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COCc1c(O)c(c3c(c1)cc(cc3)C(C)(C)C)COC2)C(C)(C)C)O |
| Title of publication | Supramolecular complexation of [60]fullerene with hexahomotrioxacalix[3]naphthalenes: a new class of naphthalene-based calixarenes |
| Authors of publication | Shehadeh Mizyed; Muhammad Ashram; David O. Miller; Paris E. Georghiou |
| Journal of publication | J. Chem. Soc., Perkin Trans. 2 |
| Year of publication | 2001 |
| Journal issue | 10 |
| Pages of publication | 1916 - 1919 |
| a | 23.136 ± 0.002 Å |
| b | 23.136 ± 0.002 Å |
| c | 17.217 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7981.1 ± 1.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.2501 |
| Residual factor for significantly intense reflections | 0.154 |
| Weighted residual factors for significantly intense reflections | 0.406 |
| Weighted residual factors for all reflections included in the refinement | 0.4622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.471 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204173.cif |
| 180372 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41. |
7204173.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204173.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204173.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204173.cif |
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