Crystallography Open Database

Information card for entry 8107188

Preview

Coordinates	8107188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H11 F4 N O4
Calculated formula	C21 H11 F4 N O4
SMILES	Fc1c(c(c(F)c(F)c1F)C(=O)[O-])C(=O)O.[nH+]1c2ccccc2cc2ccccc12
Title of publication	Crystal structure of acrinidinium tetrafluorohydrogenphthalate, C21H11F4NO4
Authors of publication	Liu, Xin-Fang; Song, Jun-Ya; Zhao, Bei-Bei; Huang, Shi-Jie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	685 - 687
a	9.5 ± 0.0004 Å
b	13.9989 ± 0.0007 Å
c	14.1423 ± 0.0005 Å
α	91.355 ± 0.004°
β	108.542 ± 0.004°
γ	98.958 ± 0.004°
Cell volume	1756.02 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
283717 (current)	2023-05-12	cif/ Adding structures of 8107188 via cif-deposit CGI script.	8107188.cif