Crystallography Open Database

Information card for entry 7240983

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Structure parameters

Chemical name	4-amino-2-fluorobenzoic acid
Formula	C7 H6 F N O2
Calculated formula	C7 H6 F N O2
SMILES	Fc1c(C(=O)O)ccc(N)c1
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	14.7711 ± 0.0008 Å
b	3.7877 ± 0.0002 Å
c	24.3334 ± 0.0012 Å
α	90°
β	107.378 ± 0.004°
γ	90°
Cell volume	1299.28 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240983.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.	7240983.cif