Crystallography Open Database

Information card for entry 4131926

4131925 << 4131926 >> 4131927

Preview

Coordinates	4131926.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrakis(1-methyl-5-aminotetrazolyl) chlorato copper(II) chlorate
Chemical name	tetrakis(1-methyl-5-aminotetrazolyl) chlorato copper(II) chlorate
Formula	C8 H20 Cl2 Cu N20 O6
Calculated formula	C8 H20 Cl2 Cu N20 O6
SMILES	[Cu](OCl(=O)=O)([n]1nnn(c1N)C)([n]1nnn(c1N)C)([n]1nnn(c1N)C)[n]1nnn(c1N)C.Cl(=O)(=O)[O-]
Title of publication	Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion.
Authors of publication	Wurzenberger, Maximilian H. H.; Szimhardt, Norbert; Stierstorfer, Jörg
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	9
Pages of publication	3206 - 3209
a	13.1028 ± 0.001 Å
b	10.7288 ± 0.0008 Å
c	16.2265 ± 0.0014 Å
α	90°
β	95.036 ± 0.007°
γ	90°
Cell volume	2272.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0853
Weighted residual factors for significantly intense reflections	0.2388
Weighted residual factors for all reflections included in the refinement	0.2549
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
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
242010 (current)	2019-11-25	cif/ Adding structures of 4131925, 4131926, 4131927, 4131928, 4131929, 4131930, 4131931, 4131932, 4131933, 4131934 via cif-deposit CGI script.	4131926.cif