Crystallography Open Database

Information card for entry 1505174

Preview

Coordinates	1505174.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	theophylline:sorbic acid cocrystal (1:1)
Chemical name	theophylline sorbic acid
Formula	C13 H16 N4 O4
Calculated formula	C13 H16 N4 O4
Title of publication	The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
Authors of publication	Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	323
a	8.7478 ± 0.0002 Å
b	6.5361 ± 0.0001 Å
c	12.5842 ± 0.0002 Å
α	90°
β	107.296 ± 0.001°
γ	90°
Cell volume	686.98 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.192
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505174.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505174.cif
45391	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505174, 1505175, 1505176, 1505177, 1505178, 1505179, 1505180, 1505181 via cif-deposit CGI script.	1505174.cif