Crystallography Open Database

Information card for entry 4116359

Preview

Coordinates	4116359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 N2 O6
Calculated formula	C46 H56 N2 O6
SMILES	C1(CCCC(N1OC(=O)C(OOC(C(=O)ON1C(CCCC1(C)C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)(C)C
Title of publication	Reactions of the "Stable" Nitroxyl Radical TEMPO with Ketenes: Formation of a Unique Peroxidic Source of Aminyl Radicals
Authors of publication	Wen-wei Huang; Huda Henry-Riyad; Thomas T. Tidwell
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	3939 - 3943
a	21.3252 ± 0.0012 Å
b	9.4245 ± 0.0003 Å
c	20.5573 ± 0.0012 Å
α	90°
β	99.542 ± 0.005°
γ	90°
Cell volume	4074.4 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1093
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4116359.cif
178934	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 4/11/63.	4116359.cif
70972	2013-01-13	cif/ Adding structures of 4116359 via cif-deposit CGI script.	4116359.cif