Information card for entry 7021210

Structure parameters

• Formula: C41 H43 Cl2 Cu N4 O2
• Calculated formula: C41 H43 Cl2 Cu N4 O2
• SMILES: C1(N(C([O-])=C(C(=O)N1c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C)=[Cu]=C1N(C=CN1c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl
• 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: 9.5086 ± 0.0003 Å
• b: 32.8087 ± 0.0011 Å
• c: 12.2979 ± 0.0003 Å
• α: 90°
• β: 93.798 ± 0.003°
• γ: 90°
• Cell volume: 3828.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No