Crystallography Open Database

Information card for entry 2105691

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Structure parameters

Formula	C6 H10 K N O3
Calculated formula	C6 H10 K N O3
SMILES	[K+].[O-]c1nc(ccc1)C.O.O
Title of publication	Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures
Authors of publication	Clegg, William; Tooke, Duncan M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	603 - 612
a	8.2804 ± 0.0014 Å
b	28.818 ± 0.005 Å
c	7.2304 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1725.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105691.cif
176768	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.	2105691.cif
92306	2014-01-12	cif/ Adding structures of 2105690, 2105691, 2105692, 2105693, 2105694, 2105695 via cif-deposit CGI script.	2105691.cif