Crystallography Open Database

Information card for entry 4110928

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Structure parameters

Formula	Cl H7 N2 O2
Calculated formula	Cl H7 N2 O2
SMILES	[Cl-].O[NH3+].O=[NH3]
Title of publication	Hydroxylamine as an Oxygen Nucleophile. Structure and Reactivity of Ammonia Oxide
Authors of publication	Anthony J. Kirby; John E. Davies; Tiago A. S. Brandão; Pedro F. da Silva; Willian R. Rocha; Faruk Nome
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12374 - 12375
a	7.2167 ± 0.0001 Å
b	8.1338 ± 0.0002 Å
c	7.0381 ± 0.0002 Å
α	90°
β	92.345 ± 0.001°
γ	90°
Cell volume	412.785 ± 0.017 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0272
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4110928.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110928.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110928.cif
59935	2012-06-14	cif/ Adding structures of 4110928 via cif-deposit CGI script.	4110928.cif