Crystallography Open Database

Information card for entry 4510823

Preview

Coordinates	4510823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Cl N O7
Calculated formula	C30 H38 Cl N O7
SMILES	O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@@H]2[N+]3([C@@H](CC2)C1)CCCC3.[Cl-].O=C(O)CCCC(=O)O
Title of publication	Application and Comparison of Cocrystallization Techniques on Trospium Chloride Cocrystals
Authors of publication	Sládková, Veronika; Cibulková, Jana; Eigner, Václav; Šturc, Antonín; Kratochvíl, Bohumil; Rohlíček, Jan
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	2931
a	25.4311 ± 0.0005 Å
b	6.66631 ± 0.00012 Å
c	16.7131 ± 0.0003 Å
α	90°
β	95.057 ± 0.0017°
γ	90°
Cell volume	2822.37 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1127
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for all reflections	0.0792
Weighted residual factors for significantly intense reflections	0.0741
Goodness-of-fit parameter for all reflections	1.56
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4510823.cif
119070	2014-07-05	cif/ Updating files of 4510821, 4510822, 4510823, 4510824 Original log message: Adding full bibliography for 4510821--4510824.cif.	4510823.cif
113232	2014-05-09	cif/ Adding structures of 4510821, 4510822, 4510823, 4510824 via cif-deposit CGI script.	4510823.cif