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Information card for entry 4511009
Preview
| Coordinates | 4511009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62.75 H90.6 Br N9 O10.4 |
|---|---|
| Calculated formula | C62.75 H90.6 Br N9 O10.4 |
| 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 | 14.6088 ± 0.0004 Å |
| b | 14.5942 ± 0.0005 Å |
| c | 30.4951 ± 0.0014 Å |
| α | 90° |
| β | 98.439 ± 0.003° |
| γ | 90° |
| Cell volume | 6431.3 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0901 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections | 0.1696 |
| Weighted residual factors for significantly intense reflections | 0.1597 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511009.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4511009.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. |
4511009.cif |
| 114530 | 2014-05-25 | cif/ Adding structures of 4511009, 4511010, 4511011, 4511012, 4511013, 4511014, 4511015, 4511016, 4511017 via cif-deposit CGI script. |
4511009.cif |
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Users of the data should acknowledge the original authors of the
structural data.