Crystallography Open Database

Information card for entry 4508401

Preview

Coordinates	4508401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 Cl N O3
Calculated formula	C25 H30 Cl N O3
Title of publication	Trospium Chloride: Unusual Example of Polymorphism Based on Structure Disorder
Authors of publication	Skořepová, Eliška; Čejka, Jan; Hušák, Michal; Eigner, Václav; Rohlíček, Jan; Šturc, Antonín; Kratochvíl, Bohumil
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	12
Pages of publication	5193
a	9.1551 ± 0.001 Å
b	10.9184 ± 0.0013 Å
c	11.0126 ± 0.0012 Å
α	90°
β	101.042 ± 0.011°
γ	90°
Cell volume	1080.4 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections	0.16
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	0.9983
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.	4508401.cif
91422	2013-12-13	cif/ Adding structures of 4508401, 4508402, 4508403 via cif-deposit CGI script.	4508401.cif