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Information card for entry 4509239
Preview
| Coordinates | 4509239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 Br2 O6 |
|---|---|
| Calculated formula | C16 H24 Br2 O6 |
| SMILES | Brc1cc(c(Br)cc1OCCOCCOC)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 | 4.4123 ± 0.0006 Å |
| b | 10.7885 ± 0.0015 Å |
| c | 19.172 ± 0.003 Å |
| α | 90° |
| β | 93.731 ± 0.002° |
| γ | 90° |
| Cell volume | 910.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.0513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
4509239.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. |
4509239.cif |
| 97175 | 2014-01-29 | cif/ Adding structures of 4509239 via cif-deposit CGI script. |
4509239.cif |
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Users of the data should acknowledge the original authors of the
structural data.