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Information card for entry 1543435
Preview
| Coordinates | 1543435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | diketone |
|---|---|
| Formula | C22 H12 O2 |
| Calculated formula | C22 H12 O2 |
| SMILES | O=C1c2ccccc2c2c1cc1c(c2)C(=O)c2c(C=C1)cccc2 |
| Title of publication | Benzo[4,5]cyclohepta[1,2-b]fluorene: an isomeric motif for pentacene containing linearly fused five-, six- and seven-membered rings |
| Authors of publication | Yang, Xuejin; Shi, Xueliang; Aratani, Naoki; Gonçalves, Théo P.; Huang, Kuo-Wei; Yamada, Hiroko; Chi, Chunyan; Miao, Qian |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 6176 |
| a | 13.9587 ± 0.0012 Å |
| b | 3.8076 ± 0.0003 Å |
| c | 14.2557 ± 0.0012 Å |
| α | 90° |
| β | 111.997 ± 0.003° |
| γ | 90° |
| Cell volume | 702.52 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543435.cif |
| 186343 | 2016-09-10 | cif/ Updating files of 1543435, 1543436 Original log message: Adding full bibliography for 1543435--1543436.cif. |
1543435.cif |
| 183369 | 2016-06-11 | cif/ Adding structures of 1543435, 1543436 via cif-deposit CGI script. |
1543435.cif |
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Users of the data should acknowledge the original authors of the
structural data.