Information card for entry 7033291

Structure parameters

• Common name: C6, CuItpyps
• Chemical name: Iodo tris(2-pyridyl)phosphinesulfide copper(I)
• Formula: C15.66667 H13 Cu I N3.33333 P S
• Calculated formula: C15.6667 H13 Cu I N3.33333 P S
• SMILES: c12cccc[n]1[Cu]1([n]3c(cccc3)P2(c2cccc[n]12)=S)I.CC#N
• 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: 13.2413 ± 0.0005 Å
• b: 15.7217 ± 0.0006 Å
• c: 25.7987 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5370.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.747
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No