Crystallography Open Database

Information card for entry 4503237

Preview

Coordinates	4503237.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Terbutaline sulfate 2.5 hydrate
Chemical name	bis-[1-(3,3-dihydroxyphenyl)-2-tert-butylaminoethanol] sulfate 2.5 hydrate
Formula	C24 H45 N2 O12.5 S
Calculated formula	C24 H45 N2 O12.5 S
Title of publication	Characterization of Polymorphs and Solvates of Terbutaline Sulfate
Authors of publication	Harris, Robin K.; Hodgkinson, Paul; Larsson, Tomas; Muruganantham, Amsaveni; Ymén, Ingvar; Yufit, Dmitry S.; Zorin, Vadim
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	80
a	10.9566 ± 0.0004 Å
b	11.7848 ± 0.0004 Å
c	13.6136 ± 0.0004 Å
α	105.356 ± 0.001°
β	108.836 ± 0.001°
γ	106.107 ± 0.001°
Cell volume	1471.97 ± 0.09 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	121 ± 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	0.053
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
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.	4503237.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503237.cif
41433	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503236, 4503237 via cif-deposit CGI script.	4503237.cif