Crystallography Open Database

Information card for entry 2105695

Preview

Coordinates	2105695.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H12 Cs N O2
Calculated formula	C8 H12 Cs N O2
SMILES	[Cs+].[O-]c1nc(ccc1)C.CCO
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	11.6376 ± 0.001 Å
b	24.98 ± 0.002 Å
c	7.2431 ± 0.0006 Å
α	90°
β	100.756 ± 0.0011°
γ	90°
Cell volume	2068.6 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0387
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
223448 (current)	2019-11-07	cif/2 Fixing Z values and formulae	2105695.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.	2105695.cif
92306	2014-01-12	cif/ Adding structures of 2105690, 2105691, 2105692, 2105693, 2105694, 2105695 via cif-deposit CGI script.	2105695.cif