Information card for entry 7036837

Structure parameters

• Chemical name: [Cu(PPh3)tpym]BPh4
• Formula: C60 H50 B Cl6 Cu N3 P
• Calculated formula: C60 H50 B Cl6 Cu N3 P
• SMILES: c12cccc[n]2[Cu]2([n]3c(cccc3)C1c1cccc[n]21)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A new class of deep-blue emitting Cu(i) compounds - effects of counter ions on the emission behavior.
• Authors of publication: Gneuß, Timo; Leitl, Markus J.; Finger, Lars H.; Yersin, Hartmut; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20045 - 20055
• a: 19.4837 ± 0.0007 Å
• b: 11.1499 ± 0.0004 Å
• c: 24.6713 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5359.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No