Crystallography Open Database

Information card for entry 7226898

Preview

Coordinates	7226898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F6 N2 O8 S2
Calculated formula	C22 H18 F6 N2 O8 S2
SMILES	S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.O1COc2c1cc1c(c2)CC[n+]2c1cc1c(c2)c(OC)c(OC)cc1
Title of publication	A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.
Authors of publication	Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	29999 - 30008
a	7.9779 ± 0.0004 Å
b	14.2778 ± 0.0007 Å
c	21.8106 ± 0.0011 Å
α	86.203 ± 0.002°
β	80.015 ± 0.002°
γ	89.901 ± 0.002°
Cell volume	2441.3 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
188314 (current)	2016-11-08	cif/ Updating files of 7226893, 7226894, 7226895, 7226896, 7226897, 7226898 Original log message: Adding full bibliography for 7226893--7226898.cif.	7226898.cif
187547	2016-10-25	cif/ Adding structures of 7226893, 7226894, 7226895, 7226896, 7226897, 7226898 via cif-deposit CGI script.	7226898.cif