Information card for entry 7711365

Structure parameters

• Formula: C46 H37 Cl4 Cu N2
• Calculated formula: C46 H37 Cl4 Cu N2
• SMILES: [Cu](Cl)=C1N(c2ccccc2N1c1ccc2c(c1)c1c(cc2)ccc2c1c1c(cc2)ccc2c1cccc2)c1c(cccc1C(C)C)C(C)C.ClC(Cl)Cl
• Title of publication: Helicenic N-heterocyclic carbene copper(I) complex displaying circularly polarized blue fluorescence.
• Authors of publication: Gauthier, Etienne S.; Kaczmarczyk, Dominika; Del Fré, Samuel; Favereau, Ludovic; Caytan, Elsa; Cordier, Marie; Vanthuyne, Nicolas; Williams, J. A. Gareth; Srebro-Hooper, Monika; Crassous, Jeanne
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 12.8155 ± 0.0005 Å
• b: 14.8725 ± 0.0007 Å
• c: 20.4489 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3897.5 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No