Crystallography Open Database

Information card for entry 4506235

Preview

Coordinates	4506235.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenazopyridine Benzoate Monohydrate
Formula	C18 H19 N5 O3
Calculated formula	C18 H19 N5 O3
SMILES	[O-]C(=O)c1ccccc1.O.[nH+]1c(N)c(/N=N/c2ccccc2)ccc1N
Title of publication	Phenazopyridine Cocrystal and Salts That Exhibit Enhanced Solubility and Stability
Authors of publication	Tao, Qian; Chen, Jia-Mei; Ma, Lei; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3144
a	6.1302 ± 0.0004 Å
b	24.1397 ± 0.0012 Å
c	11.8866 ± 0.0006 Å
α	90°
β	103.251 ± 0.005°
γ	90°
Cell volume	1712.16 ± 0.17 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	0.1136
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2636
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179598 (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 4/50/62.	4506235.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506235.cif
62199	2012-07-07	cif/ Adding structures of 4506235 via cif-deposit CGI script.	4506235.cif