Crystallography Open Database

Information card for entry 8106768

Preview

Coordinates	8106768.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	<i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
Chemical name	<i>rac</i>)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
Formula	C5 H7 F3 O3
Calculated formula	C5.00135 H7 F3 O3.00135
Title of publication	Crystal structure of rac-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid, C5H7O2F3
Authors of publication	Sephton, Bereneice; Sephton, Abigail; Hickson, Matthew; Dugmore, Travis; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	1 - 3
a	7.945 ± 0.0004 Å
b	21.0079 ± 0.001 Å
c	8.5285 ± 0.0003 Å
α	90°
β	101.24 ± 0.002°
γ	90°
Cell volume	1396.17 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0461
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280872 (current)	2023-02-13	cif/ Adding structures of 8106768 via cif-deposit CGI script.	8106768.cif