Crystallography Open Database

Information card for entry 7240979

Preview

Coordinates	7240979.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-amino-2,3,5,6-tetrafluorobenzoic acid acetone solvate
Formula	C10 H9 F4 N O3
Calculated formula	C10 H9 F4 N O3
Title of publication	Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
Authors of publication	Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J.
Journal of publication	CrystEngComm
Year of publication	2020
a	6.5218 ± 0.001 Å
b	17.636 ± 0.002 Å
c	10.0639 ± 0.0014 Å
α	90°
β	107.754 ± 0.014°
γ	90°
Cell volume	1102.4 ± 0.3 Å³
Cell temperature	150.02 ± 0.1 K
Ambient diffraction temperature	150.02 ± 0.1 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.203
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	7240979.cif
254819	2020-08-05	cif/ Adding structures of 7240977, 7240978, 7240979, 7240980, 7240981, 7240982, 7240983, 7240984, 7240985, 7240986, 7240987, 7240988, 7240989 via cif-deposit CGI script.	7240979.cif