Crystallography Open Database

Information card for entry 2200580

2200579 << 2200580 >> 2200581

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Structure parameters

Chemical name	trans-(μ^2^-tert-butoxy)bis(μ^2^-2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''- terphenyl-2',2'-diyl)(μ^2^-iodo)tetracopper(I)
Formula	C52 H59 Cu4 I O
Calculated formula	C52 H59 Cu4 I O
SMILES	[Cu]12([Cu]([Cu]34[Cu]25[c]23c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)([I]4)[c]21c(cccc2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]5C(C)(C)C
Title of publication	A tetranuclear copper compound containing three different types of anions: <i>trans</i>-(μ-<i>tert</i>-butoxy)bis(μ-2,4,6,2'',4'',6''-hexamethyl-1,1':3',1''-terphenyl-2',2'-diyl)(μ-iodo)tetracopper(I)
Authors of publication	Niemeyer, Mark
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	9
Pages of publication	m416 - m418
a	12.3307 ± 0.0014 Å
b	12.6105 ± 0.001 Å
c	16.3613 ± 0.0012 Å
α	89.734 ± 0.006°
β	80.137 ± 0.007°
γ	72.592 ± 0.009°
Cell volume	2388.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	0.72
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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