Crystallography Open Database

Information card for entry 4325243

Preview

Coordinates	4325243.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Methoxybenzamidine
Chemical name	N,N,N'-4-Methoxybenzamidine
Formula	C8 H10 N2 O
Calculated formula	C8 H10 N2 O
SMILES	O(c1ccc(C(=N)N)cc1)C
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	5.005 ± 0.01 Å
b	10.15 ± 0.02 Å
c	15.54 ± 0.03 Å
α	86.58 ± 0.02°
β	87.4 ± 0.02°
γ	79.77 ± 0.02°
Cell volume	775 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Ambient diffracton pressure	101 kPa
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 all reflections	0.0695
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	4325243.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325243.cif
43696	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325243 via cif-deposit CGI script.	4325243.cif