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Information card for entry 1540499
Preview
| Coordinates | 1540499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3Me-[6]CMP |
|---|---|
| Formula | C39 H30 |
| Calculated formula | C39 H30 |
| SMILES | c12cc(cc(c1)c1cc(ccc1)c1cc(c3cc(c4cc(c5cc2ccc5)cc(c4)C)ccc3)cc(c1)C)C |
| Title of publication | Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures |
| Authors of publication | Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 896 |
| a | 16.2912 ± 0.0016 Å |
| b | 15.2859 ± 0.0017 Å |
| c | 43.96 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10947.2 ± 1.9 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 2 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
1540499.cif |
| 175897 | 2016-02-04 | cif/ Updating files of 1540494, 1540495, 1540496, 1540497, 1540498, 1540499 Original log message: Adding full bibliography for 1540494--1540499.cif. |
1540499.cif |
| 170061 | 2015-11-06 | cif/ Adding structures of 1540494, 1540495, 1540496, 1540497, 1540498, 1540499 via cif-deposit CGI script. |
1540499.cif |
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Users of the data should acknowledge the original authors of the
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