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Information card for entry 4508998
Preview
| Coordinates | 4508998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H16 O8 |
|---|---|
| Calculated formula | C28 H16 O8 |
| SMILES | C(=O)(OC)c1cc2C#CC#Cc3c(C#CC#Cc2cc1C(=O)OC)cc(C(=O)OC)c(C(=O)OC)c3 |
| Title of publication | Conformational Polymorphism of Octadehydrodibenzo[12]annulene with Dimethyl Phthalate Moieties |
| Authors of publication | Hisaki, Ichiro; Sakamoto, Yuu; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 414 |
| a | 12.0874 ± 0.0004 Å |
| b | 12.7221 ± 0.0004 Å |
| c | 7.1581 ± 0.0003 Å |
| α | 90° |
| β | 97.64 ± 0.002° |
| γ | 90° |
| Cell volume | 1090.98 ± 0.07 Å3 |
| Cell temperature | 113.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4508998.cif |
| 97070 | 2014-01-29 | cif/ Adding structures of 4508998 via cif-deposit CGI script. |
4508998.cif |
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Users of the data should acknowledge the original authors of the
structural data.