Information card for entry 7016168

Structure parameters

• Common name: 1442 (CuBr(SPN-Ph)) at 100K
• Formula: C17 H15 Br Cu N2 P S
• Calculated formula: C17 H15 Br Cu N2 P S
• SMILES: [Cu]1(Br)[S]=P(Nc2[n]1cccc2)(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: 12.6449 ± 0.0015 Å
• b: 11.8148 ± 0.0014 Å
• c: 23.312 ± 0.003 Å
• α: 90°
• β: 101.771 ± 0.001°
• γ: 90°
• Cell volume: 3409.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No