Information card for entry 2205290
Chemical name |
4-Chloro-3-(2,3,5-trimethylphenoxy)phthalonitrile |
Formula |
C17 H13 Cl N2 O |
Calculated formula |
C17 H13 Cl N2 O |
SMILES |
c1(c(c(cc(c1)C)C)C)Oc1c(cc(c(c1)C#N)C#N)Cl |
Title of publication |
4-Chloro-3-(2,3,5-trimethylphenoxy)phthalonitrile |
Authors of publication |
Yazıcı, Serap; Akdemir, Nesuhi; Ağar, Erbil; Kantar, Cihan; Şenel, İsmet |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
3 |
Pages of publication |
o782 - o783 |
a |
12.6986 ± 0.0008 Å |
b |
12.5724 ± 0.0006 Å |
c |
18.9151 ± 0.001 Å |
α |
90° |
β |
95.635 ± 0.004° |
γ |
90° |
Cell volume |
3005.2 ± 0.3 Å3 |
Cell temperature |
150 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
9 |
Hermann-Mauguin space group symbol |
C 1 c 1 |
Hall space group symbol |
C -2yc |
Residual factor for all reflections |
0.053 |
Residual factor for significantly intense reflections |
0.0416 |
Weighted residual factors for significantly intense reflections |
0.1128 |
Weighted residual factors for all reflections included in the refinement |
0.1163 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.051 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2205290.html