Information card for entry 7200918
| Formula |
C21 H14 O2 S |
| Calculated formula |
C21 H14 O2 S |
| SMILES |
C1(=O)C(=C(C(=O)c2ccccc12)C)Sc1cc2ccccc2cc1 |
| Title of publication |
Conformational and color polymorphism of achiral 2-methyl-3-(2-naphthalenylthio)-1,4-naphthalenedione |
| Authors of publication |
Imai, Yoshitane; Kinuta, Takafumi; Nagasaki, Keiko; Harada, Takunori; Sato, Tomohiro; Tajima, Nobuo; Sasaki, Yoh; Kuroda, Reiko; Matsubara, Yoshio |
| Journal of publication |
CrystEngComm |
| Year of publication |
2009 |
| Journal volume |
11 |
| Journal issue |
7 |
| Pages of publication |
1223 |
| a |
8.0141 ± 0.0017 Å |
| b |
5.8339 ± 0.0012 Å |
| c |
16.979 ± 0.004 Å |
| α |
90° |
| β |
97.228 ± 0.003° |
| γ |
90° |
| Cell volume |
787.5 ± 0.3 Å3 |
| Cell temperature |
115 ± 2 K |
| Ambient diffraction temperature |
115 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.0458 |
| Residual factor for significantly intense reflections |
0.0402 |
| Weighted residual factors for significantly intense reflections |
0.0933 |
| Weighted residual factors for all reflections included in the refinement |
0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.024 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/7200918.html
