Crystallography Open Database

Information card for entry 2311095

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Structure parameters

Common name	diformohydrazide
Chemical name	diformohydrazide
Formula	C2 H4 N2 O2
Calculated formula	C2 H4 N2 O2
SMILES	O=CNNC=O
Title of publication	X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework
Authors of publication	Tanaka, Kiyoaki
Journal of publication	Acta Crystallographica Section A
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	345 - 356
a	8.952 ± 0.0013 Å
b	6.1946 ± 0.0005 Å
c	3.4927 ± 0.0005 Å
α	90°
β	112.19 ± 0.01°
γ	90°
Cell volume	179.34 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0129
Weighted residual factors for significantly intense reflections	0.0114
Goodness-of-fit parameter for all reflections included in the refinement	0.8288
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311095.cif
208875	2018-07-06	cif/ Adding structures of 2311095 via cif-deposit CGI script.	2311095.cif