Crystallography Open Database

Information card for entry 4325244

Preview

Coordinates	4325244.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MeO/CF3 Imidoyl Amidine
Chemical name	trifluoromethylimidoyl 4-methoxybenzamidine
Formula	C10 H10 F3 N3 O
Calculated formula	C10 H10 F3 N3 O
SMILES	FC(F)(F)C(=N)/N=C(\N)c1ccc(OC)cc1
Title of publication	Unsymmetrical 1λ3-1,2,4,6-Thiatriazinyls with Aryl and Trifluoromethyl Substituents: Synthesis, Crystal Structures, EPR Spectroscopy, and Voltammetry
Authors of publication	René T. Boeré; Tracey L. Roemmele; Xin Yu
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	5123 - 5136
a	9.2967 ± 0.0019 Å
b	10.538 ± 0.002 Å
c	11.787 ± 0.003 Å
α	93.783 ± 0.002°
β	105.567 ± 0.002°
γ	97.335 ± 0.002°
Cell volume	1097.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4325244.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325244.cif
43697	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325244 via cif-deposit CGI script.	4325244.cif