Information card for entry 7031641

Structure parameters

• Formula: C56 H80 Cu4 N12 O22
• Calculated formula: C56 H80 Cu4 N12 O22
• SMILES: [C@]12(C(C(=C(C(=C1)C)N)C)=[N]1C(=CC(=[O][Cu]341[O]12[Cu]256[O]=C(C=C([N]2=C2[C@]([O]75[Cu]581[N](C(=CC(=[O]5)C)C)=C1[C@@](C=C(C(=C1C)N)C)(C)[O]38[Cu]137[N](=C5[C@]([O]461)(C=C(C(=C5C)N)C)C)C(=CC(=[O]3)C)C)(C=C(C(=C2C)N)C)C)C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• 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: 17.4716 ± 0.0004 Å
• b: 9.8593 ± 0.0002 Å
• c: 19.5176 ± 0.0005 Å
• α: 90°
• β: 90.257 ± 0.001°
• γ: 90°
• Cell volume: 3362.02 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No