Crystallography Open Database

Information card for entry 7226894

Preview

Coordinates	7226894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N O8 S
Calculated formula	C28 H29 N O8 S
SMILES	O1COc2c1cc1c(c2)CC[n+]2c1cc1ccc(OC)c(OC)c1c2.S(=O)(=O)([O-])c1ccc(cc1)C.CO
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	7.1974 ± 0.0005 Å
b	12.5766 ± 0.001 Å
c	14.1544 ± 0.0011 Å
α	78.981 ± 0.005°
β	87.111 ± 0.005°
γ	83.558 ± 0.005°
Cell volume	1249.13 ± 0.17 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0698
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7226894.cif
187547	2016-10-25	cif/ Adding structures of 7226893, 7226894, 7226895, 7226896, 7226897, 7226898 via cif-deposit CGI script.	7226894.cif