Crystallography Open Database

Information card for entry 4131932

4131931 << 4131932 >> 4131933

Preview

Coordinates	4131932.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	diaqua dichlorato bis(2-methyl-5-aminotetrazolyl) copper(II)
Chemical name	diaqua dichlorato bis(2-methyl-5-aminotetrazolyl) copper(II)
Formula	C4 H14 Cl2 Cu N10 O8
Calculated formula	C4 H14 Cl2 Cu N10 O8
SMILES	c1(N)nn(C)n[n]1[Cu](OCl(=O)=O)([n]1c(nn(C)n1)N)(OCl(=O)=O)([OH2])[OH2]
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	6.5617 ± 0.0003 Å
b	7.526 ± 0.0004 Å
c	9.0097 ± 0.0004 Å
α	111.762 ± 0.002°
β	98.711 ± 0.002°
γ	104.197 ± 0.002°
Cell volume	385.81 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0335
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	4131932.cif