Crystallography Open Database

Information card for entry 7213204

Preview

Coordinates	7213204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H14 N2 O2
Calculated formula	C8 H14 N2 O2
Title of publication	Infinite, undulating chains of intermolecularly hydrogen bonded (E,E)-2,2-dimethylcyclohexane-1,3-dione dioximes in the solid state. A single crystal X-ray, charge density distribution and spectroscopic study
Authors of publication	Marsman, Albert W.; van Walree, Cornelis A.; Havenith, Remco W. A.; Jenneskens, Leonardus W.; Lutz, Martin; Spek, Anthony L.; Lutz, Egbertus T. G.; van der Maas, Joop H.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	3
Pages of publication	501
a	10.0872 ± 0.0002 Å
b	11.797 ± 0.0002 Å
c	7.7925 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	927.3 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
180463 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/32.	7213204.cif
95886	2014-01-28	cif/ Adding structures of 7213204, 7213205 via cif-deposit CGI script.	7213204.cif