Crystallography Open Database

Information card for entry 4027768

Preview

Coordinates	4027768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N3 O2
Calculated formula	C8 H11 N3 O2
SMILES	O=N(=NOCc1ccccc1)NC
Title of publication	O2-Functionalized Methylamine Diazeniumdiolates: Evidence for E-Z Equilibration in an Acyclic System
Authors of publication	Debanjan Biswas; Ryan J. Holland; Jeffrey R. Deschamps; Zhao Cao; Larry K. Keefer; Joseph E. Saavedra
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10804 - 10810
a	22.122 ± 0.004 Å
b	5.367 ± 0.001 Å
c	16.713 ± 0.003 Å
α	90°
β	112.172 ± 0.004°
γ	90°
Cell volume	1837.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0527
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
178456 (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 4/02/77.	4027768.cif
81854	2013-04-17	cif/ Adding structures of 4027768 via cif-deposit CGI script.	4027768.cif