Crystallography Open Database

Information card for entry 7247642

Preview

Coordinates	7247642.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trifluoroethanol
Chemical name	2,2,2-Trifluoroethanol-D
Formula	C2 D3 F3 O
Calculated formula	C2 D3 F3 O
Title of publication	The rich structural phase behaviour of 2,2,2-trifluoroethanol
Authors of publication	Barnett, S. A.; Bull, C. L.; Funnell, N. P.; Allan, D. R.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	45
Pages of publication	6291 - 6302
a	4.863 ± 0.0004 Å
b	33.054 ± 0.007 Å
c	8.8694 ± 0.0014 Å
α	90°
β	91.519 ± 0.009°
γ	90°
Cell volume	1425.2 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
288810 (current)	2024-01-06	cif/ Updating files of 7247640, 7247641, 7247642 Original log message: Adding full bibliography for 7247640--7247642.cif.	7247642.cif
287230	2023-11-02	cif/ Adding structures of 7247640, 7247641, 7247642 via cif-deposit CGI script.	7247642.cif