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Information card for entry 4117497
Preview
| Coordinates | 4117497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 Br2 O2 |
|---|---|
| Calculated formula | C32 H24 Br2 O2 |
| SMILES | [C@]1(C=C[C@](c2c1cccc2)(OC)c1ccc(c2ccccc12)Br)(OC)c1ccc(c2ccccc12)Br |
| Title of publication | Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring |
| Authors of publication | Akiko Yagi; Yasutomo Segawa; Kenichiro Itami |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 2962 - 2965 |
| a | 7.5571 ± 0.0011 Å |
| b | 12.8797 ± 0.0016 Å |
| c | 14.111 ± 0.002 Å |
| α | 68.14 ± 0.005° |
| β | 83.629 ± 0.006° |
| γ | 76.933 ± 0.006° |
| Cell volume | 1241.2 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117497.cif |
| 178945 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74. |
4117497.cif |
| 74596 | 2013-03-01 | cif/ Adding structures of 4117497 via cif-deposit CGI script. |
4117497.cif |
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Users of the data should acknowledge the original authors of the
structural data.