Crystallography Open Database

Information card for entry 7203581

7203580 << 7203581 >> 7203582

Preview

Coordinates	7203581.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2- yl)pyridine
Chemical name	3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl)pyridine
Formula	C19 H27 N5 O4
Calculated formula	C19 H27 N5 O4
SMILES	O=N1=C([N](=O)C(C1(C)C)(C)C)c1cncc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C
Title of publication	Pyridine-substituted nitronyl nitroxide biradicals: a triplet (S = 1) ground state lasting out N-methylation
Authors of publication	Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	42
Pages of publication	4146
a	11.275 ± 0.004 Å
b	11.242 ± 0.004 Å
c	17.688 ± 0.006 Å
α	108.566 ± 0.003°
β	110.869 ± 0.003°
γ	89.344 ± 0.003°
Cell volume	1972.7 ± 1.2 Å³
Cell temperature	143.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203581.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203581.cif
68100	2012-10-17	Fixing bibliography or Z/formula values for some entries.	7203581.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203581.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203581.cif