Crystallography Open Database

Information card for entry 4506233

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Structure parameters

Common name	Phenazopyridine Monohydrate
Formula	C11 H13 N5 O
Calculated formula	C11 H13 N5 O
SMILES	n1c(ccc(c1N)N=Nc1ccccc1)N.O
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	11.5256 ± 0.0005 Å
b	18.2862 ± 0.0006 Å
c	5.5638 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1172.62 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506233.cif
179598	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.	4506233.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506233.cif
62197	2012-07-07	cif/ Adding structures of 4506233 via cif-deposit CGI script.	4506233.cif