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Information card for entry 4505770
Preview
| Coordinates | 4505770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C454 H136 O20 |
|---|---|
| Calculated formula | C454 H136 O20 |
| SMILES | Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Supramolecular Organization of C60into Linear Columns of Five-Fold, Z-Shaped Strands |
| Authors of publication | Atwood, Jerry L.; Barbour, Leonard J.; Raston, Colin L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 3 |
| a | 20.7389 ± 0.0017 Å |
| b | 37.858 ± 0.003 Å |
| c | 31.463 ± 0.003 Å |
| α | 90° |
| β | 90.038 ± 0.002° |
| γ | 90° |
| Cell volume | 24703 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.2153 |
| Residual factor for significantly intense reflections | 0.2086 |
| Weighted residual factors for significantly intense reflections | 0.5569 |
| Weighted residual factors for all reflections included in the refinement | 0.5718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.308 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505770.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505770.cif |
| 53912 | 2012-04-20 | cif/ Adding structures of 4505770 via cif-deposit CGI script. |
4505770.cif |
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Users of the data should acknowledge the original authors of the
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