Crystallography Open Database

Information card for entry 7232476

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Structure parameters

Formula	C6 H7 N O4
Calculated formula	C6 H7 N O4
Title of publication	Tautomer selection through solvate formation: the case of 5-hydroxynicotinic acid
Authors of publication	Joseph, Abhinav; Rodrigues Alves, Joana S.; Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	13
Pages of publication	2220
a	4.4942 ± 0.0006 Å
b	16.396 ± 0.002 Å
c	9.0283 ± 0.0012 Å
α	90°
β	89.977 ± 0.007°
γ	90°
Cell volume	665.27 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0826
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	0.761
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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