Information card for entry 7039091

Structure parameters

• Common name: bis{2-(diphenylphosphanyl)phenyl}3-(2-methoxyphenyl)-1- (pyridine-2-yl)imidazo[1,5-a]pyridinecopper(I) hexafluorophosphate
• Formula: C55 H43 Cu F6 N3 O2 P3
• Calculated formula: C55 H43 Cu F6 N3 O2 P3
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(n2c3cccc2)c2c(OC)cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Origin of a counterintuitive yellow light-emitting electrochemical cell based on a blue-emitting heteroleptic copper(i) complex.
• Authors of publication: Weber, Michael D.; Garino, Claudio; Volpi, Giorgio; Casamassa, Enrico; Milanesio, Marco; Barolo, Claudia; Costa, Rubén D
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8984 - 8993
• a: 14.356 ± 0.003 Å
• b: 18.063 ± 0.002 Å
• c: 19.496 ± 0.003 Å
• α: 90°
• β: 92.9 ± 0.02°
• γ: 90°
• Cell volume: 5049.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1863
• Residual factor for significantly intense reflections: 0.1235
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No