Information card for entry 2017255
Common name |
Ic |
Chemical name |
2,2,3,3,4,4-hexafluoropentane-1,5-diol |
Formula |
C5 H6 F6 O2 |
Calculated formula |
C5 H6 F6 O2 |
SMILES |
OCC(C(C(CO)(F)F)(F)F)(F)F |
Title of publication |
Enantiotropic phase transition and twinning in 2,2,3,3,4,4-hexafluoropentane-1,5-diol |
Authors of publication |
Ha, Jeong-Myeong; Young, Victor |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
8 |
Pages of publication |
o388 - o395 |
a |
4.9215 ± 0.0018 Å |
b |
6.871 ± 0.003 Å |
c |
11.314 ± 0.004 Å |
α |
81.973 ± 0.005° |
β |
85.839 ± 0.005° |
γ |
86.562 ± 0.005° |
Cell volume |
377.4 ± 0.3 Å3 |
Cell temperature |
283 ± 0.1 K |
Ambient diffraction temperature |
283 ± 0.1 K |
Number of distinct elements |
4 |
Space group number |
1 |
Hermann-Mauguin space group symbol |
P 1 |
Hall space group symbol |
P 1 |
Residual factor for all reflections |
0.0797 |
Residual factor for significantly intense reflections |
0.0489 |
Weighted residual factors for significantly intense reflections |
0.1141 |
Weighted residual factors for all reflections included in the refinement |
0.1291 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.023 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2017255.html