Crystallography Open Database

Information card for entry 7031643

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Structure parameters

Formula	C28 H38 Cu N4 O2
Calculated formula	C28 H38 Cu N4 O2
SMILES	c1(c(c(c(c(c1)C)N)C)[N]1=C(C=C(O[Cu]21[N](c1c(cc(c(c1C)N)C)C)=C(C=C(O2)C)C)C)C)C
Title of publication	Novel tetranuclear copper \|2 + 4\| cubanes resulting from unprecedented C-O bond formation cum dearomatization.
Authors of publication	Kumar, Amit; Pandey, Rampal; Gupta, Rakesh Kumar; Dubey, Mrigendra; Pandey, Daya Shankar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	35
Pages of publication	13169 - 13173
a	13.5908 ± 0.0003 Å
b	11.6711 ± 0.0003 Å
c	17.6727 ± 0.0003 Å
α	90°
β	98.023 ± 0.002°
γ	90°
Cell volume	2775.8 ± 0.11 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.0774
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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