Information card for entry 7031645

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]15[C@]6(C=C(C(=C(C6=[N]6C(=CC(=[O][Cu]756[O]56[Cu]81([N](=C1C(=C(N)C(=C[C@]51C)C)C)C(=CC(=[O]8)C)C)[O]23[Cu]126[N](=C3[C@](C=C(C(=C3C)N)C)(C)[O]471)C(=CC(=[O]2)C)C)C)C)C)N)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: 17.4957 ± 0.0008 Å
• b: 9.8364 ± 0.0004 Å
• c: 19.5011 ± 0.0009 Å
• α: 90°
• β: 90.248 ± 0.003°
• γ: 90°
• Cell volume: 3356 ± 0.3 ų
• Cell temperature: 292 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No