Crystallography Open Database

Information card for entry 2020864

2020863 << 2020864 >> 2020865

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Structure parameters

Chemical name	bis(1,2,3-trimethylpyridnium) tetrabromidocuprate(II)
Formula	C16 H24 Br4 Cu N2
Calculated formula	C16 H24 Br4 Cu N2
SMILES	Br[Cu](Br)([Br-])[Br-].[n+]1(c(c(ccc1)C)C)C.[n+]1(c(c(ccc1)C)C)C
Title of publication	The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts
Authors of publication	Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2015
Journal volume	71
Journal issue	1
Pages of publication	48 - 60
a	17.6373 ± 0.0005 Å
b	9.4076 ± 0.0004 Å
c	14.7798 ± 0.0005 Å
α	90°
β	118.396 ± 0.002°
γ	90°
Cell volume	2157.27 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
200031 (current)	2017-08-31	cif/ hkl/ Adding structures of 2020864 via cif-deposit CGI script.	2020864.cif 2020864.hkl