Crystallography Open Database

Information card for entry 2019381

2019380 << 2019381 >> 2019382

Preview

Coordinates	2019381.cif
Original IUCr paper	HTML

Structure parameters

Common name	Benzamidinium 3-methoxybenzoate
Chemical name	[Amino(phenyl)methylidene]azanium 3-methoxybenzoate
Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
SMILES	[NH2+]=C(N)c1ccccc1.O=C([O-])c1cc(OC)ccc1
Title of publication	Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine
Authors of publication	Portalone, Gustavo
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	225 - 229
a	9.4532 ± 0.0009 Å
b	6.1789 ± 0.0008 Å
c	24.906 ± 0.003 Å
α	90°
β	96.513 ± 0.011°
γ	90°
Cell volume	1445.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019381.cif
104733	2014-03-11	cif/ hkl/ Adding structures of 2019381, 2019382, 2019383 via cif-deposit CGI script.	2019381.cif