Information card for entry 7021207

Structure parameters

• Formula: C111 H159 Cl3 Cu3 Li3 N6 O12
• Calculated formula: C111 H159 Cl3 Cu3 Li3 N6 O12
• Title of publication: Anionic and zwitterionic copper(i) complexes incorporating an anionic N-heterocyclic carbene decorated with a malonate backbone: synthesis, structure and catalytic applications.
• Authors of publication: César, Vincent; Barthes, Cécile; Farré, Yoann C; Cuisiat, Stéphane V; Vacher, Bernard Y.; Brousses, Rémy; Lugan, Noël; Lavigne, Guy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7373 - 7385
• a: 13.3879 ± 0.0004 Å
• b: 34.4666 ± 0.0013 Å
• c: 31.0242 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14315.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.695
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No