Crystallography Open Database

Information card for entry 2311806

Preview

Coordinates	2311806.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrakis(5-amino-3-carboxy-4<i>H</i>-1,2,4-triazol-1-ium) hexachloridocadmate(II) tetrahydrate
Formula	C12 H28 Cd Cl6 N16 O12
Calculated formula	C12 H28 Cd Cl6 N16 O12
SMILES	c1(N)[nH+]nc(C(=O)O)[nH]1.O.O.c1(C(=O)O)[nH]c([nH+]n1)N.[Cd](Cl)(Cl)([Cl-])([Cl-])([Cl-])[Cl-].OC(=O)c1[nH]c([nH+]n1)N.O.O.c1(N)[nH+]nc(C(=O)O)[nH]1
Title of publication	A simple hydrated salt with a complex hydrogen-bonding network: tetrakis(5-amino-3-carboxy-4H-1,2,4-triazol-1-ium) hexachloridocadmate(II) tetrahydrate.
Authors of publication	Bouchene, Rafika; Bouacida, Sofiane; Berrah, Fadila; Roisnel, Thierry
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 7
Pages of publication	672 - 676
a	9.4373 ± 0.0004 Å
b	9.5334 ± 0.0004 Å
c	10.4848 ± 0.0005 Å
α	109.352 ± 0.002°
β	110.768 ± 0.002°
γ	96.643 ± 0.002°
Cell volume	802.59 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
246123 (current)	2019-12-26	cif/ Adding structures of 2311806 via cif-deposit CGI script.	2311806.cif