Crystallography Open Database

Information card for entry 4501669

Preview

Coordinates	4501669.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethylcarbamazine citrate
Formula	C16 H29 N3 O8
Calculated formula	C16 H29 N3 O8
Title of publication	Triple Structural Transition below Room Temperature in the Antifilarial Drug Diethylcarbamazine Citrate
Authors of publication	da Silva, Cecilia C. P.; Martins, Felipe T.; Honorato, Sara B.; Boechat, Núbia; Ayala, Alejandro P.; Ellena, Javier
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	3094
a	13.805 ± 0.0003 Å
b	10.2581 ± 0.0002 Å
c	13.989 ± 0.0003 Å
α	90°
β	93.689 ± 0.002°
γ	90°
Cell volume	1976.92 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0946
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179547 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16.	4501669.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501669.cif
36019	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501669, 4501670, 4501671, 4501672 via cif-deposit CGI script.	4501669.cif