Crystallography Open Database

Information card for entry 4507553

Preview

Coordinates	4507553.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dicaesium glicyrrhizinate 3.00 DMF 3.40 water solvate
Chemical name	3beta-[O-beta-D-glucopyranuronosyl- beta-D-glucopyranuronosyloxy]-ll-oxo- (18betaH)-olean-12-en-30beta-oic dicaesium salt water/DMF solvate
Formula	C51 H87.8 Cs2 N3 O22.4
Calculated formula	C51 H83 Cs2 N3 O22.421
Title of publication	Toward Better Understanding of Isomorphism of Glycyrrhizic Acid and Its Mono- and Dibasic Salts
Authors of publication	Tykarska, Ewa; Gdaniec, Maria
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1301
a	10.2854 ± 0.0001 Å
b	11.4845 ± 0.0001 Å
c	51.8388 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6123.34 ± 0.11 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4507553.cif
85558	2013-05-07	cif/ Adding structures of 4507548, 4507549, 4507550, 4507551, 4507552, 4507553 via cif-deposit CGI script.	4507553.cif