Information card for entry 7118259

Structure parameters

• Formula: C38 H42 Cl6 Cu2 N6
• Calculated formula: C38 H42 Cl6 Cu2 N6
• SMILES: c1(c(cc(cc1C)C)C)N1C2=[Cu]3([n]4c(CN5C(N(C=C5)c5c(cc(cc5C)C)C)=[Cu]3([n]3c(CN2C=C1)cccc3)Cl)cccc4)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Cuprophilic interactions in highly luminescent dicopper(i)-NHC-picolyl complexes - fast phosphorescence or TADF?
• Authors of publication: Nitsch, Jörn; Lacemon, Frederick; Lorbach, Andreas; Eichhorn, Antonius; Cisnetti, Federico; Steffen, Andreas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 2932 - 2935
• a: 8.1887 ± 0.0006 Å
• b: 10.9691 ± 0.0007 Å
• c: 11.3579 ± 0.0008 Å
• α: 85.0163 ± 0.0015°
• β: 85.1738 ± 0.0016°
• γ: 77.5551 ± 0.0015°
• Cell volume: 990.21 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No