Crystallography Open Database

Information card for entry 7211064

Preview

Coordinates	7211064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenazopyridine
Formula	C18 H17 N5 O3
Calculated formula	C18 H17 N5 O3
SMILES	[nH+]1c(N)c(N=Nc2ccccc2)ccc1N.[O-]C(=O)c1c(O)cccc1
Title of publication	Two polymorphs and one hydrate of a molecular salt involving phenazopyridine and salicylic acid
Authors of publication	Tao, Qian; Chen, Jia-Mei; Lu, Tong-Bu
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	39
Pages of publication	7852
a	4.7841 ± 0.0002 Å
b	9.317 ± 0.0003 Å
c	18.9162 ± 0.0003 Å
α	90°
β	92.498 ± 0.002°
γ	90°
Cell volume	842.36 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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