Crystallography Open Database

Information card for entry 2311664

Preview

Coordinates	2311664.cif
Original IUCr paper	HTML

Structure parameters

Formula	C4 H11 N O10
Calculated formula	C4 H11 N O10
SMILES	C(=O)(O)C(=O)O.C(=O)(C(=O)[O-])O.[NH4+].O.O
Title of publication	First experimental charge density study using a Bruker CMOS-type PHOTON 100 detector: the case of ammonium tetraoxalate dihydrate.
Authors of publication	Jarzembska, Katarzyna N.; Kamiński, Radosław; Dobrzycki, Lukasz; Cyrański, Michał K
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 5
Pages of publication	847 - 855
a	6.2372 ± 0.0004 Å
b	7.1935 ± 0.0005 Å
c	10.4745 ± 0.0007 Å
α	94.5207 ± 0.0018°
β	99.8882 ± 0.0018°
γ	96.7177 ± 0.0019°
Cell volume	457.45 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.019
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
246074 (current)	2019-12-26	cif/ Adding structures of 2311664 via cif-deposit CGI script.	2311664.cif