Information card for entry 7045331

Structure parameters

• Chemical name: Complex of methyldi(pyridin-2-yl)phosphine oxide with copper(I) thiocyanate
• Formula: C24 H22 Cu2 N6 O2 P2 S2
• Calculated formula: C24 H22 Cu2 N6 O2 P2 S2
• SMILES: c12cccc[n]1[Cu]1(SC#[N][Cu]3([n]4c(cccc4)P(=O)(c4cccc[n]34)C)SC#[N]1)[n]1c(cccc1)P2(=O)C
• Title of publication: Bright green-to-yellow emitting Cu(i) complexes based on bis(2-pyridyl)phosphine oxides: synthesis, structure and effective thermally activated-delayed fluorescence.
• Authors of publication: Artem'ev, Alexander V.; Ryzhikov, Maxim R.; Taidakov, Ilya V.; Rakhmanova, Mariana I.; Varaksina, Evgenia A.; Bagryanskaya, Irina Yu; Malysheva, Svetlana F.; Belogorlova, Nataliya A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2701 - 2710
• a: 8.4316 ± 0.0004 Å
• b: 8.5325 ± 0.0004 Å
• c: 11.4693 ± 0.0006 Å
• α: 74.268 ± 0.002°
• β: 71.999 ± 0.002°
• γ: 62.187 ± 0.002°
• Cell volume: 686.14 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No