Information card for entry 7020854

Structure parameters

• Common name: CuI(1,10-phenanthroline)(pyridine-2(1H)-thione)
• Formula: C17 H13 Cu I N3 S
• Calculated formula: C17 H13 Cu I N3 S
• SMILES: I[Cu]1([S]=c2[nH]cccc2)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Copper(i) complexes of 1,10-phenanthroline and heterocyclic thioamides: an experimental and theoretical (DFT) investigation of the photophysical characteristics.
• Authors of publication: Papazoglou, Ioannis; Cox, Philip J.; Papadopoulos, Anastasios G.; Sigalas, Michael P.; Aslanidis, Paraskevas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2755 - 2764
• a: 7.9266 ± 0.0011 Å
• b: 9.2093 ± 0.0016 Å
• c: 13.107 ± 0.003 Å
• α: 85.396 ± 0.018°
• β: 72.771 ± 0.013°
• γ: 67.54 ± 0.014°
• Cell volume: 844 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No