Crystallography Open Database

Information card for entry 4507478

Preview

Coordinates	4507478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N4 O4
Calculated formula	C8 H12 N4 O4
SMILES	C(=O)(C(=O)[O-])[O-].C1(C2=[NH+]CCN2)=[NH+]CCN1
Title of publication	Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Carboxylate Salts of a Bis(amidine)
Authors of publication	Lie, Sharon; Maris, Thierry; Malveau, Cédric; Beaudoin, Daniel; Helzy, Fatima; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	1872
a	13.8325 ± 0.0006 Å
b	10.0215 ± 0.0005 Å
c	7.2137 ± 0.0003 Å
α	90°
β	112.385 ± 0.002°
γ	90°
Cell volume	924.63 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179610 (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 4/50/74.	4507478.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507478.cif
85527	2013-05-07	cif/ Adding structures of 4507478 via cif-deposit CGI script.	4507478.cif