Information card for entry 7033286

Structure parameters

• Common name: C1; CuCltpypo
• Chemical name: Chloro tris(2-pyridyl)phosphineoxide copper(I)
• Formula: C16 H13.5 Cl Cu N3.5 O P
• Calculated formula: C16 H13.5 Cl Cu N3.5 O P
• SMILES: [Cu]12(Cl)[n]3c(P(=O)(c4[n]2cccc4)c2[n]1cccc2)cccc3.N#CC
• Title of publication: A new class of luminescent Cu(i) complexes with tripodal ligands - TADF emitters for the yellow to red color range.
• Authors of publication: Gneuß, Timo; Leitl, Markus J.; Finger, Lars H.; Rau, Nicholas; Yersin, Hartmut; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8506 - 8520
• a: 8.4558 ± 0.0006 Å
• b: 27.6843 ± 0.0013 Å
• c: 28.3435 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6635 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No