Information card for entry 1505239
| Formula |
C82 H66 |
| Calculated formula |
C82 H66 |
| SMILES |
CC(c1cc2ccc3c4c2c(c1)ccc4c1c3c(c2ccccc2)c2c(c1c1ccccc1)c(c1ccccc1)c1c(c3ccc4c5c3c1ccc5cc(c4)C(C)(C)C)c2c1ccccc1)(C)C.Cc1ccccc1.Cc1ccccc1 |
| Title of publication |
Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure. |
| Authors of publication |
Kubo, Takashi; Shimizu, Akihiro; Uruichi, Mikio; Yakushi, Kyuya; Nakano, Masayoshi; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Morita, Yasushi; Nakasuji, Kazuhiro |
| Journal of publication |
Organic letters |
| Year of publication |
2007 |
| Journal volume |
9 |
| Journal issue |
1 |
| Pages of publication |
81 - 84 |
| a |
16.109 ± 0.007 Å |
| b |
9.036 ± 0.003 Å |
| c |
19.383 ± 0.008 Å |
| α |
90 ± 0.007° |
| β |
94.544 ± 0.007° |
| γ |
90 ± 0.007° |
| Cell volume |
2812.5 ± 1.9 Å3 |
| Cell temperature |
150.1 K |
| Number of distinct elements |
2 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for significantly intense reflections |
0.0705 |
| Weighted residual factors for all reflections included in the refinement |
0.1841 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.144 |
| Diffraction radiation wavelength |
0.7107 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1505239.html
