Crystallography Open Database

Information card for entry 2105868

Preview

Coordinates	2105868.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pyridine-N-oxide
Chemical name	Pyridine-N-oxide
Formula	C5 H5 N O
Calculated formula	C5 H5 N O
SMILES	n1(=O)ccccc1
Title of publication	Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution
Authors of publication	Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	487 - 491
a	5.5678 ± 0.0014 Å
b	5.5678 ± 0.0014 Å
c	13.514 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	418.94 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105868.cif
171462	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2.	2105868.cif
115010	2014-06-01	cif/ hkl/ Adding structures of 2105865, 2105866, 2105867, 2105868, 2105869 via cif-deposit CGI script.	2105868.cif