Crystallography Open Database

Information card for entry 7112919

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Structure parameters

Formula	C8 H10 N4 O2
Calculated formula	C8 H10 N4 O2
SMILES	N(=O)(=NOC)N=C(N)c1ccccc1
Title of publication	Nitrogen-bound diazeniumdiolated amidines.
Authors of publication	Biswas, Debanjan; Deschamps, Jeffrey R.; Keefer, Larry K.; Hrabie, Joseph A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	31
Pages of publication	5799 - 5801
a	9.8141 ± 0.0005 Å
b	11.4621 ± 0.0007 Å
c	17.6029 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1980.15 ± 0.19 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112919.cif
180243	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112919.cif
112161	2014-04-30	cif/ Adding structures of 7112919, 7112920 via cif-deposit CGI script.	7112919.cif