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Information card for entry 4509238
Preview
| Coordinates | 4509238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 Br2 O6 |
|---|---|
| Calculated formula | C20 H26 Br2 O6 |
| SMILES | Brc1c(c2ccc(Br)c(c2cc1)OCCOCCOC)OCCOCCOC |
| Title of publication | Rigidity−Stability Relationship in Interlocked Model Complexes Containing Phenylene-Ethynylene-Based Disubstituted Naphthalene and Benzene |
| Authors of publication | Yoon, Il; Benítez, Diego; Miljanić, Ognjen Š.; Zhao, Yan-Li; Tkatchouk, Ekaterina; Goddard, William A.; Stoddart, J. Fraser |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 2300 |
| a | 9.9579 ± 0.0015 Å |
| b | 15.036 ± 0.002 Å |
| c | 7.4992 ± 0.0011 Å |
| α | 90° |
| β | 93.717 ± 0.003° |
| γ | 90° |
| Cell volume | 1120.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.859 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509238.cif |
| 179628 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509238.cif |
| 97174 | 2014-01-29 | cif/ Adding structures of 4509238 via cif-deposit CGI script. |
4509238.cif |
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Users of the data should acknowledge the original authors of the
structural data.