Information card for entry 4309094

Structure parameters

• Common name: (bpym)[Cu(P(m-tolyl)3)2]2(BF4)2
• Chemical name: [(2,2bipyrimidin)dicopper-bis-tri-meta-tolyl) di-tetrafluoroborat
• Formula: C92 H90 B2 Cu2 F8 N4 P4
• Calculated formula: C92 B2 Cu2 F8 N4 P4
• SMILES: [B](F)(F)(F)[F-].c12c3[n]4ccc[n]3[Cu]([n]2ccc[n]1[Cu]4([P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cccc(c1)C)(c1cc(ccc1)C)c1cc(ccc1)C)([P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cccc(c1)C)(c1cc(ccc1)C)c1cc(ccc1)C.[B](F)(F)(F)[F-]
• Title of publication: Geometrical and Electronic Structures of Dinuclear Complex Ions {(μ-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich" Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
• Authors of publication: Monika Sieger; Conny Vogler; Axel Klein; Axel Knödler; Matthias Wanner; Jan Fiedler; Stanislav Záliš; Theo L. Snoeck; Wolfgang Kaim
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4637 - 4643
• a: 34.1607 ± 0.0004 Å
• b: 12.1161 ± 0.0001 Å
• c: 21.5496 ± 0.0003 Å
• α: 90°
• β: 107.859 ± 0.001°
• γ: 90°
• Cell volume: 8489.48 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No