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Information card for entry 4109958
Preview
| Coordinates | 4109958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C146 H181 N5 O6 |
|---|---|
| Calculated formula | C146 H181 N5 O6 |
| SMILES | c12ccc(cc1)c1nc(ccc1)c1ccc(cc1)OCCCCCCCCCCCCCCCCO2.c12ccc(cc1)c1nc(ccc1)c1ccc(cc1)OCCCCCCCCCCCCCCCCO2.C(c1ccc(cc1)OCCCn1nnc(c1)COc1ccc(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 | Catalytic "Active-Metal" Template Synthesis of [2]Rotaxanes, [3]Rotaxanes, and Molecular Shuttles, and Some Observations on the Mechanism of the Cu(I)-Catalyzed Azide-Alkyne 1,3-Cycloaddition |
| Authors of publication | Vincent Aucagne; José Berná; James D. Crowley; Stephen M. Goldup; Kevin D. Hänni; David A. Leigh; Paul J. Lusby; Vicki E. Ronaldson; Alexandra M. Z. Slawin; Aurélien Viterisi; D. Barney Walker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11950 - 11963 |
| a | 14.0813 ± 0.0012 Å |
| b | 19.2182 ± 0.0017 Å |
| c | 24.208 ± 0.002 Å |
| α | 84.39 ± 0.004° |
| β | 73.528 ± 0.004° |
| γ | 83.845 ± 0.004° |
| Cell volume | 6230.4 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2049 |
| Residual factor for significantly intense reflections | 0.1765 |
| Weighted residual factors for significantly intense reflections | 0.4507 |
| Weighted residual factors for all reflections included in the refinement | 0.4713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.819 |
| 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. |
4109958.cif |
| 178845 | 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 4/10/99. |
4109958.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109958.cif |
| 58737 | 2012-05-30 | cif/ Adding structures of 4109958 via cif-deposit CGI script. |
4109958.cif |
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Users of the data should acknowledge the original authors of the
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