Crystallography Open Database

Information card for entry 7232873

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Structure parameters

Common name	Trifluoroethanol
Chemical name	2,2,2-Trifluoroethanol
Formula	C2 H3 F3 O
Calculated formula	C2 H3 F3 O
Title of publication	The high-pressure and low-temperature structural behaviour of 2,2,2-trifluoroethanol
Authors of publication	Barnett, S. A.; Allan, D. R.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	30
Pages of publication	4501
a	8.604 ± 0.0007 Å
b	10.0578 ± 0.0008 Å
c	9.1461 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	791.48 ± 0.11 Å³
Cell temperature	229 ± 2 K
Ambient diffraction temperature	229 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.875
Diffraction radiation wavelength	0.4859 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7232873.cif
223666	2019-11-07	cif/ Updating files of 7232872, 7232873 Original log message: Adding full bibliography for 7232872--7232873.cif.	7232873.cif
215766	2019-06-08	cif/ Adding structures of 7232872, 7232873 via cif-deposit CGI script.	7232873.cif