Crystallography Open Database

Information card for entry 7054218

Preview

Coordinates	7054218.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Betainium hydrogen squarate
Chemical name	Betainium hydrogen squarate
Formula	C9 H13 N O6
Calculated formula	C9 H13 N O6
SMILES	O=C1C(O)=C([O-])C1=O.OC(=O)C[N+](C)(C)C
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	22.2718 ± 0.0014 Å
b	6.0451 ± 0.0003 Å
c	16.2765 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2191.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.766
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.	7054218.cif
121730	2014-08-08	cif/ Updating files of 7054214, 7054215, 7054216, 7054217, 7054218 Original log message: Adding full bibliography for 7054214--7054218.cif.	7054218.cif
114600	2014-05-28	cif/ Adding structures of 7054215, 7054216, 7054217, 7054218 via cif-deposit CGI script.	7054218.cif