Crystallography Open Database

Information card for entry 2210911

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Structure parameters

Chemical name	Pyridin-4-ylmethanediol
Formula	C6 H7 N O2
Calculated formula	C6 H7 N O2
SMILES	OC(O)c1ccncc1
Title of publication	Pyridin-4-ylmethanediol: the hydrated form of isonicotinaldehyde
Authors of publication	Deborah Gonzalez Mantero; Muhammad Altaf; Antonia Neels; Helen Stoeckli-Evans
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	11
Pages of publication	o5204 - o5206
a	6.3197 ± 0.0011 Å
b	6.9904 ± 0.0011 Å
c	7.5711 ± 0.0013 Å
α	84.764 ± 0.013°
β	69.546 ± 0.013°
γ	67.036 ± 0.012°
Cell volume	288.15 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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