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Information card for entry 4106535
Preview
| Coordinates | 4106535.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C217 H255 Cl30 N3 O6 |
|---|---|
| Calculated formula | C207 H245 N3 O6 |
| SMILES | O1CCCc2cnc(cc2)c2nc(cc(c2)c2ccccc2)c2ncc(cc2)CCCOc2ccc(cc2)CCCCCCCCc2ccc1cc2.C(c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C |
| Title of publication | En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring |
| Authors of publication | Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12298 - 12303 |
| a | 14.886 ± 0.003 Å |
| b | 25.124 ± 0.006 Å |
| c | 29.79 ± 0.007 Å |
| α | 91.765 ± 0.01° |
| β | 100.119 ± 0.009° |
| γ | 90.483 ± 0.013° |
| Cell volume | 10962 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.2215 |
| Residual factor for significantly intense reflections | 0.19 |
| Weighted residual factors for significantly intense reflections | 0.4756 |
| Weighted residual factors for all reflections included in the refinement | 0.5084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.731 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4106535.cif |
| 178811 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65. |
4106535.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106535.cif |
| 53337 | 2012-04-19 | cif/ Adding structures of 4106535 via cif-deposit CGI script. |
4106535.cif |
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Users of the data should acknowledge the original authors of the
structural data.