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Information card for entry 4511017
Preview
| Coordinates | 4511017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H59 N9 O11 |
|---|---|
| Calculated formula | C53 H59 N9 O11 |
| SMILES | [nH]1nnc(c1)c1c[n+](cc(c1)c1cnn[nH]1)C.CC(C)(C)c1cc2cc(c1)C(=O)NCCOc1ccc(OCCOCCOCCOCCOc3ccc(OCCNC2=O)cc3)cc1.[O-]C(=O)c1ccccc1 |
| Title of publication | Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes |
| Authors of publication | White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3472 |
| a | 10.8836 ± 0.0007 Å |
| b | 16.6797 ± 0.0016 Å |
| c | 36.187 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6569.2 ± 0.9 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1582 |
| Residual factor for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections | 0.3545 |
| Weighted residual factors for significantly intense reflections | 0.3145 |
| Weighted residual factors for all reflections included in the refinement | 0.3545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1233 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179657 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10. |
4511017.cif |
| 119045 | 2014-07-05 | cif/ Updating files of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 Original log message: Adding full bibliography for 4511009--4511017.cif. |
4511017.cif |
| 114530 | 2014-05-25 | cif/ Adding structures of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 via cif-deposit CGI script. |
4511017.cif |
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Users of the data should acknowledge the original authors of the
structural data.