Crystallography Open Database

Information card for entry 7039954

Preview

Coordinates	7039954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H14 Cl2 N6
Calculated formula	C5 H14 Cl2 N6
SMILES	[Cl-].[Cl-].n1(nnnc1)CC[NH2+]CC[NH3+]
Title of publication	The first organocopper tetrazole derivative: synthesis and characterization.
Authors of publication	Voitekhovich, Sergei V.; Grigoriev, Yuri V.; Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Ivashkevich, Oleg A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	34
Pages of publication	13406 - 13414
a	7.4185 ± 0.001 Å
b	7.9458 ± 0.001 Å
c	9.382 ± 0.0012 Å
α	74.7992 ± 0.0014°
β	79.8889 ± 0.0014°
γ	89.0669 ± 0.0015°
Cell volume	525.14 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0345
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
186393 (current)	2016-09-10	cif/ Updating files of 7039954, 7039955, 7039956, 7039957, 7039958 Original log message: Adding full bibliography for 7039954--7039958.cif.	7039954.cif
184570	2016-07-21	cif/ Adding structures of 7039954, 7039955, 7039956, 7039957, 7039958 via cif-deposit CGI script.	7039954.cif