Crystallography Open Database

Information card for entry 2105694

Preview

Coordinates	2105694.cif
Original IUCr paper	HTML

Structure parameters

Formula	C7 H10 Cs N O2
Calculated formula	C7 H10 Cs N O2
SMILES	[Cs+].[O-]c1nc(ccc1)C.CO
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	10.764 ± 0.002 Å
b	12.106 ± 0.002 Å
c	7.1736 ± 0.0013 Å
α	90°
β	92.363 ± 0.003°
γ	90°
Cell volume	934 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0635
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	2105694.cif
92306	2014-01-12	cif/ Adding structures of 2105690, 2105691, 2105692, 2105693, 2105694, 2105695 via cif-deposit CGI script.	2105694.cif