Crystallography Open Database

Information card for entry 7240989

Preview

Coordinates	7240989.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-aminobenzoic acid acetone solvate
Formula	C8.5 H10 N O2.5
Calculated formula	C8.5 H10 N O2.5
SMILES	C(=O)(c1ccc(cc1)N)O.CC(=O)C
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	5.0395 ± 0.0002 Å
b	8.2374 ± 0.0003 Å
c	20.4205 ± 0.0007 Å
α	88.805 ± 0.002°
β	83.313 ± 0.002°
γ	84.487 ± 0.002°
Cell volume	838 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7240989.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.	7240989.cif