Information card for entry 2008837
Chemical name |
d,l-2,4-bis(phenylthio)-3-pentanone |
Formula |
C17 H18 O S2 |
Calculated formula |
C17 H18 O S2 |
SMILES |
C[C@H](C(=O)[C@H](Sc1ccccc1)C)Sc1ccccc1.C[C@@H](C(=O)[C@@H](Sc1ccccc1)C)Sc1ccccc1 |
Title of publication |
<i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K |
Authors of publication |
Crundwell, Guy; Kessler, Jacqueline; Kaller, Matt; McCoy, Mike; Bayne, Christopher; Hardinger, Steven A.; Kantardjieff, Katherine |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1999 |
Journal volume |
55 |
Journal issue |
8 |
Pages of publication |
IUC9900088 |
a |
19.1266 ± 0.0019 Å |
b |
8.2451 ± 0.0008 Å |
c |
10.0462 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1584.3 ± 0.3 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
4 |
Space group number |
45 |
Hermann-Mauguin space group symbol |
I b a 2 |
Hall space group symbol |
I 2 -2c |
Residual factor for all reflections |
0.097 |
Residual factor for significantly intense reflections |
0.058 |
Weighted residual factors for all reflections included in the refinement |
0.136 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.948 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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