Information card for entry 7205618
| Chemical name |
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol:2(Isoquinolin-3(2H)-one) |
| Formula |
C48 H36 N2 O4 |
| Calculated formula |
C48 H36 N2 O4 |
| SMILES |
C(#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(O)c1ccccc1.[nH]1c(=O)cc2c(cccc2)c1.[nH]1c(=O)cc2ccccc2c1 |
| Title of publication |
Formation of different photodimers of isoquinolinone by irradiation of solid molecular compounds |
| Authors of publication |
Cao, Deng-Ke; Sreevidya, Thekku V.; Botoshansky, Mark; Golden, Gilad; Benedict, Jason B.; Kaftory, Menahem |
| Journal of publication |
CrystEngComm |
| Year of publication |
2011 |
| Journal volume |
13 |
| Journal issue |
9 |
| Pages of publication |
3181 |
| a |
27.1065 ± 0.0012 Å |
| b |
9.2347 ± 0.0004 Å |
| c |
16.4901 ± 0.0008 Å |
| α |
90° |
| β |
115.402 ± 0.001° |
| γ |
90° |
| Cell volume |
3728.7 ± 0.3 Å3 |
| Cell temperature |
286 ± 2 K |
| Ambient diffraction temperature |
286 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
15 |
| Hermann-Mauguin space group symbol |
C 1 2/c 1 |
| Hall space group symbol |
-C 2yc |
| Residual factor for all reflections |
0.0717 |
| Residual factor for significantly intense reflections |
0.0416 |
| Weighted residual factors for significantly intense reflections |
0.0984 |
| Weighted residual factors for all reflections included in the refinement |
0.1164 |
| 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 |
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https://www.crystallography.net/7205618.html
