Information card for entry 2220863
Chemical name |
3-Fluorobenzoic acid‒4-acetylpyridine (1/1) |
Formula |
C14 H12 F N O3 |
Calculated formula |
C14 H12 F N O3 |
SMILES |
CC(=O)c1ccncc1.Fc1cccc(c1)C(=O)O |
Title of publication |
3-Fluorobenzoic acid‒4-acetylpyridine (1/1) at 100K |
Authors of publication |
Craig, Gavin A.; Thomas, Lynne H.; Adam, Martin S.; Ballantyne, Angela; Cairns, Andrew; Cairns, Stephen C.; Copeland, Gary; Harris, Clifford; McCalmont, Eve; McTaggart, Robert; Martin, Alan R. G.; Palmer, Sarah; Quail, Jenna; Saxby, Harriet; Sneddon, Duncan J.; Stewart, Graeme; Thomson, Neil; Whyte, Alex; Wilson, Chick C.; Parkin, Andrew |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
2 |
Pages of publication |
o380 |
a |
10.0498 ± 0.0011 Å |
b |
10.5779 ± 0.0008 Å |
c |
11.5045 ± 0.0008 Å |
α |
90° |
β |
92.026 ± 0.004° |
γ |
90° |
Cell volume |
1222.23 ± 0.18 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
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 |
0.035 |
Weighted residual factors for all reflections included in the refinement |
0.0986 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.046 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2220863.html