Crystallography Open Database

Information card for entry 4027426

Preview

Coordinates	4027426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H4 K2 N2 O5
Calculated formula	C2 H4 K2 N2 O5
SMILES	[K+].[K+].C(N([O-])N=O)C(=O)[O-].O
Title of publication	E versus Z Diazeniumdiolation of Acetoacetate-Derived Carbanions
Authors of publication	Navamoney Arulsamy; D. Scott Bohle; Carla L. Holman; Inna Perepichka
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7313 - 7318
a	7.96 ± 0.0005 Å
b	13.3679 ± 0.0008 Å
c	7.1314 ± 0.0005 Å
α	90°
β	110.789 ± 0.001°
γ	90°
Cell volume	709.44 ± 0.08 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	0.0182
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0438
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027426.cif
81508	2013-04-15	cif/ Adding structures of 4027426 via cif-deposit CGI script.	4027426.cif