Information card for entry 7032333

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 ų
• 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
• Duplicate of: 7031643
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No