Information card for entry 7021214

Structure parameters

• Formula: C46 H53 Cu N4 O2
• Calculated formula: C46 H53 Cu N4 O2
• SMILES: C1(N(C([O-])=C(C(=O)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)=[Cu]=C1N(C=CN1c1ccc(cc1)C)c1ccc(cc1)C
• 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: 13.042 ± 0.0004 Å
• b: 18.7022 ± 0.0006 Å
• c: 16.1826 ± 0.0006 Å
• α: 90°
• β: 93.791 ± 0.002°
• γ: 90°
• Cell volume: 3938.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No