Crystallography Open Database

Information card for entry 4509294

Preview

Coordinates	4509294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O8
Calculated formula	C22 H22 N4 O8
SMILES	O=C1N(c2ncn(C)c2C(=O)N1C)C.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1
Title of publication	Cocrystals of Caffeine and Hydroxybenzoic Acids Composed of Multiple Supramolecular Heterosynthons: Screening via Solution-Mediated Phase Transformation and Structural Characterization
Authors of publication	Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	4
Pages of publication	1932
a	7.421 ± 0.005 Å
b	22.494 ± 0.015 Å
c	12.939 ± 0.009 Å
α	90°
β	92.242 ± 0.012°
γ	90°
Cell volume	2158 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1072
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.244
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179628 (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 4/50/92.	4509294.cif
97207	2014-01-29	cif/ Adding structures of 4509292, 4509293, 4509294, 4509295, 4509296, 4509297, 4509298, 4509299 via cif-deposit CGI script.	4509294.cif