Crystallography Open Database

Information card for entry 7208169

7208168 << 7208169 >> 7208170

Preview

Coordinates	7208169.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Nitrofurantoin:citric acid cocrystal
Chemical name	Nitrofurantoin:citric acid cocrystal
Formula	C14 H14 N4 O12
Calculated formula	C14 H14 N4 O12
SMILES	C1C(=O)NC(=O)N1/N=C/c1ccc(N(=O)=O)o1.C(=O)(CC(CC(=O)O)(C(=O)O)O)O
Title of publication	Pharmaceutical cocrystals of nitrofurantoin: screening, characterization and crystal structure analysis
Authors of publication	Alhalaweh, Amjad; George, Sumod; Basavoju, Srinivas; Childs, Scott L.; Rizvi, Syed A. A.; Velaga, Sitaram P.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	5078
a	13.444 ± 0.001 Å
b	11.48 ± 0.001 Å
c	12.434 ± 0.001 Å
α	90°
β	113.736 ± 0.001°
γ	90°
Cell volume	1756.7 ± 0.2 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	0.0936
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7208169.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208169.cif
64210	2012-08-11	cif/ Adding structures of 7208169, 7208170 via cif-deposit CGI script.	7208169.cif