Crystallography Open Database

Information card for entry 4113021

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Structure parameters

Formula	C7 H15 N3 O2
Calculated formula	C7 H15 N3 O2
SMILES	N(=N(NC1CCCCC1)=O)OC
Title of publication	Chemistry of the Diazeniumdiolates. O- versus N-Alkylation of the RNH[N(O)NO]- Ion
Authors of publication	Joseph E. Saavedra; D. Scott Bohle; Kamilah N. Smith; Clifford George; Jeffrey R. Deschamps; Damon Parrish; Joseph Ivanic; Yan-Ni Wang; Michael L. Citro; Larry K. Keefer
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12880 - 12887
a	16.517 ± 0.005 Å
b	6.0509 ± 0.0016 Å
c	9.311 ± 0.003 Å
α	90°
β	94.738 ± 0.005°
γ	90°
Cell volume	927.4 ± 0.5 Å³
Cell temperature	93 ± 1 K
Ambient diffraction temperature	93 ± 1 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	0.0858
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
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.	4113021.cif
178901	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 4/11/30.	4113021.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113021.cif
65441	2012-09-05	cif/ Adding structures of 4113021 via cif-deposit CGI script.	4113021.cif