Crystallography Open Database

Information card for entry 4507718

Preview

Coordinates	4507718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 N5 O3
Calculated formula	C11 H17 N5 O3
SMILES	O=C([O-])c1c(O)cccc1.N(C(N=C(N)N)=[NH2+])(C)C
Title of publication	Structure and Thermodynamical Properties of Metformin Salicylate
Authors of publication	Pérez-Fernández, R.; Fresno, N.; Goya, P.; Elguero, J.; Menéndez-Taboada, L.; García-Granda, S.; Marco, C.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1780
a	15.299 ± 0.002 Å
b	6.0123 ± 0.0006 Å
c	15.75 ± 0.0019 Å
α	90°
β	117.745 ± 0.017°
γ	90°
Cell volume	1282.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1102
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.2748
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179613 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507718.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507718.cif
85643	2013-05-07	cif/ Adding structures of 4507718 via cif-deposit CGI script.	4507718.cif