Information card for entry 7016164

Structure parameters

• Common name: 1463 SPN-Ph at 100K
• Formula: C17 H15 N2 P S
• Calculated formula: C17 H15 N2 P S
• SMILES: S=P(Nc1ncccc1)(c1ccccc1)c1ccccc1
• Title of publication: Tri- and tetracoordinate copper(i) complexes bearing bidentate soft/hard SN and SeN ligands based on 2-aminopyridine.
• Authors of publication: Oztopcu, Ozgür; Mereiter, Kurt; Puchberger, Michael; Kirchner, Karl A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 7008 - 7021
• a: 12.4734 ± 0.001 Å
• b: 13.0561 ± 0.0011 Å
• c: 19.8602 ± 0.0016 Å
• α: 90°
• β: 97.388 ± 0.001°
• γ: 90°
• Cell volume: 3207.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No