Crystallography Open Database

Information card for entry 4510821

Preview

Coordinates	4510821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 Cl N O6
Calculated formula	C32 H36 Cl N O6
SMILES	c1(c(cccc1)O)C(=O)O.C(=O)(C(c1ccccc1)(c1ccccc1)O)OC1C[C@@H]2CC[C@H](C1)[N+]12CCCC1.[Cl-]
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	20.0561 ± 0.0005 Å
b	19.5073 ± 0.0002 Å
c	9.6398 ± 0.0002 Å
α	90°
β	130.671 ± 0.004°
γ	90°
Cell volume	2860.5 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
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	0.0551
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for all reflections	0.1292
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	0.9703
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
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.	4510821.cif
119070	2014-07-05	cif/ Updating files of 4510821, 4510822, 4510823, 4510824 Original log message: Adding full bibliography for 4510821--4510824.cif.	4510821.cif
113232	2014-05-09	cif/ Adding structures of 4510821, 4510822, 4510823, 4510824 via cif-deposit CGI script.	4510821.cif