Information card for entry 4326042

Structure parameters

• Formula: C55 H45 B Cl3 Cu N4 O P2
• Calculated formula: C55 H45 B Cl3 Cu N4 O P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)[n]1n(ccc1)[B](n1[n]2ccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Blue-Light Emission of Cu(I) Complexes and Singlet Harvesting
• Authors of publication: Rafał Czerwieniec; Jiangbo Yu; Hartmut Yersin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8293 - 8301
• a: 12.0809 ± 0.0006 Å
• b: 13.6212 ± 0.0006 Å
• c: 15.8676 ± 0.0007 Å
• α: 104.648 ± 0.004°
• β: 97.265 ± 0.003°
• γ: 101.654 ± 0.004°
• Cell volume: 2430.4 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No