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Information card for entry 1506033
Preview
| Coordinates | 1506033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | hexyl bromo calixarene, dichloromethane |
|---|---|
| Formula | C53 H62 Br4 Cl2 O8 |
| Calculated formula | C53 H62 Br4 Cl2 O8 |
| SMILES | ClCCl.c1(Br)c2OCOc3c(Br)c4OCOc5c(Br)c6OCOc7c(Br)c8OCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC |
| Title of publication | C-pentyltetra(3-pyridyl)cavitand: a versatile building block for the directed assembly of hydrogen-bonded heterodimeric capsules. |
| Authors of publication | Aakeröy, Christer B; Schultheiss, Nate; Desper, John |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 2607 - 2610 |
| a | 10.4432 ± 0.0015 Å |
| b | 15.049 ± 0.002 Å |
| c | 16.32 ± 0.002 Å |
| α | 90° |
| β | 97.977 ± 0.003° |
| γ | 90° |
| Cell volume | 2540 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.735 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506033.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506033.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506033.cif |
| 47941 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506032, 1506033, 1506034, 1506035 via cif-deposit CGI script. |
1506033.cif |
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Users of the data should acknowledge the original authors of the
structural data.