Crystallography Open Database

Information card for entry 4001541

Preview

Coordinates	4001541.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazole-3-oxide-1-oxyl
Formula	C14 H13 F4 N4 O2
Calculated formula	C14 H13 F4 N4 O2
SMILES	Fc1c2[nH]c(nc2c(F)c(F)c1F)C1=N(=O)C(C([N]1=O)(C)C)(C)C
Title of publication	Strong Ferromagnetic Exchange in 2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5- tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl
Authors of publication	Murata, Hidenori; Delen, Zeynep; Lahti, Paul M.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	11
Pages of publication	2625
a	8.654 ± 0.0004 Å
b	20.971 ± 0.0009 Å
c	8.85 ± 0.0004 Å
α	90°
β	110.397 ± 0.002°
γ	90°
Cell volume	1505.42 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0863
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001541.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001541.cif
47608	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001541 via cif-deposit CGI script.	4001541.cif