Crystallography Open Database

Information card for entry 2243421

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Structure parameters

Chemical name	[μ~2~-2,5,8,11,14,17-Hexathia-[9.9](2,6,3,5)-pyrazinophane]bis[bromidocopper(II)] dibromide
Formula	C16 H24 Br4 Cu2 N2 S6
Calculated formula	C16 H24 Br4 Cu2 N2 S6
SMILES	c12C[S]3CC[S]4CC[S]5Cc([n]1[Cu]345Br)c1C[S]3CC[S]4CC[S]5Cc2[n]1[Cu]345Br.[Br-].[Br-]
Title of publication	Crystal structures of [(μ~2~-L1)dibromidodicopper(II)] dibromide and poly[[(μ~2~-L1)diiodidodicopper(I)]-di-μ-iodido-dicopper(I)], where L1 is 2,5,8,11,14,17-hexathia-[9.9](2,6,3,5)-pyrazinophane
Authors of publication	Assoumatine, Tokouré; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	7
Pages of publication	984 - 989
a	7.209 ± 0.0007 Å
b	8.1422 ± 0.0008 Å
c	12.3904 ± 0.0014 Å
α	71.842 ± 0.012°
β	74.702 ± 0.012°
γ	72.694 ± 0.012°
Cell volume	647.93 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0696
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252979 (current)	2020-06-06	cif/ hkl/ Adding structures of 2243421, 2243422 via cif-deposit CGI script.	2243421.cif 2243421.hkl