Crystallography Open Database

Information card for entry 7054215

Preview

Coordinates	7054215.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diglycinium squarate
Formula	C8 H12 N2 O8
Calculated formula	C8 H12 N2 O8
SMILES	[NH3+]CC(=O)O.[O-]C1=C([O-])C(=O)C1=O.O=C(O)C[NH3+]
Title of publication	NH⋯O and OH⋯O interactions of glycine derivatives with squaric acid
Authors of publication	Anioła, Michalina; Dega-Szafran, Zofia; Katrusiak, Andrzej; Szafran, Mirosław
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	8
Pages of publication	3556
a	16.8392 ± 0.0003 Å
b	8.3163 ± 0.0002 Å
c	15.8267 ± 0.0003 Å
α	90°
β	100.063 ± 0.002°
γ	90°
Cell volume	2182.27 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.042
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.697
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.	7054215.cif
121730	2014-08-08	cif/ Updating files of 7054214, 7054215, 7054216, 7054217, 7054218 Original log message: Adding full bibliography for 7054214--7054218.cif.	7054215.cif
114600	2014-05-28	cif/ Adding structures of 7054215, 7054216, 7054217, 7054218 via cif-deposit CGI script.	7054215.cif