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Information card for entry 7214351
Preview
| Coordinates | 7214351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | CVT-53-B2 bromo pentyl ethylene cavitand |
|---|---|
| Formula | C122 H151 Br8 N5 O16 |
| Calculated formula | C122 H151 Br8 N5 O16 |
| SMILES | N#CC.N#CC.N#CC.N#CC.N#CC.Brc1c2OCCOc3c(Br)c4OCCOc5c(Br)c6OCCOc7c(Br)c8OCCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC.Brc1c2OCCOc3c(Br)c4OCCOc5c(Br)c6OCCOc7c(Br)c8OCCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC |
| Title of publication | Structure and thermodynamics of a multimeric cavitand assembly |
| Authors of publication | Aakeröy, Christer B.; Chopade, Prashant D.; Quinn, Colette F.; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 18 |
| Pages of publication | 3796 |
| a | 14.943 ± 0.0006 Å |
| b | 17.0436 ± 0.0007 Å |
| c | 26.1853 ± 0.0011 Å |
| α | 101.948 ± 0.002° |
| β | 97.566 ± 0.002° |
| γ | 111.014 ± 0.002° |
| Cell volume | 5933.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214351.cif |
| 180474 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43. |
7214351.cif |
| 109293 | 2014-04-10 | cif/ Adding structures of 7214351, 7214352, 7214353 via cif-deposit CGI script. |
7214351.cif |
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