Crystallography Open Database

Information card for entry 4110681

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Structure parameters

Formula	C2 H6 N4 O2
Calculated formula	C2 H6 N4 O2
SMILES	C(=O)(C(=O)NN)NN
Title of publication	Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide
Authors of publication	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8441 - 8452
a	3.6221 ± 0.0004 Å
b	6.8322 ± 0.0007 Å
c	9.1294 ± 0.001 Å
α	90°
β	99.298 ± 0.009°
γ	90°
Cell volume	222.96 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0319
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110681.cif
178877	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110681.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110681.cif
59498	2012-06-12	cif/ Adding structures of 4110681 via cif-deposit CGI script.	4110681.cif