Crystallography Open Database

Information card for entry 7247782

Preview

Coordinates	7247782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 F3 N3 O2
Calculated formula	C23 H26 F3 N3 O2
SMILES	FC(F)(F)c1cc(Nc2c(C(=O)[O-])cccn2)ccc1.[NH3+]C12CC3CC(C1)CC(C2)C3
Title of publication	Polymorphism of amantadinium niflumate
Authors of publication	Krawczyk, Marta S.; Krawczyk, Monika K.; Majerz, Irena
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	48
Pages of publication	6748 - 6757
a	11.276 ± 0.004 Å
b	6.42 ± 0.004 Å
c	29.326 ± 0.009 Å
α	90°
β	96.45 ± 0.03°
γ	90°
Cell volume	2109.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0352
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288799 (current)	2024-01-06	cif/ Updating files of 7247782, 7247783 Original log message: Adding full bibliography for 7247782--7247783.cif.	7247782.cif
287763	2023-11-24	cif/ Adding structures of 7247782, 7247783 via cif-deposit CGI script.	7247782.cif