Crystallography Open Database

Information card for entry 1547566

Preview

Structure parameters

Formula	C4 H4 N2 O2
Calculated formula	C4 H4 N2 O2
SMILES	c1cccn(=O)n1=O
Title of publication	Synthesis of N,N-Dioxopyridazines.
Authors of publication	Rozen, Shlomo; Shaffer, Avshalom
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4707 - 4709
a	3.8868 ± 0.0003 Å
b	5.4329 ± 0.0005 Å
c	10.8693 ± 0.001 Å
α	90°
β	97.068 ± 0.005°
γ	90°
Cell volume	227.78 ± 0.03 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547566.cif
201717	2017-10-05	cif/ Adding structures of 1547566 via cif-deposit CGI script.	1547566.cif