Information card for entry 4321078

Structure parameters

• Formula: C46 H46 Cu F12 N6 O4 P2
• Calculated formula: C46 H46 Cu F12 N6 O4 P2
• SMILES: [Cu]1234([N](c5ccc(OC)cc5)=C(C)c5[n]1c(ccc5)C(=[N]2c1ccc(OC)cc1)C)[N](c1ccc(OC)cc1)=C(C)c1[n]3c(ccc1)C(=[N]4c1ccc(OC)cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Molecular and Electronic Structures of Bis(pyridine-2,6-diimine)metal Complexes [ML2](PF6)n (n = 0, 1, 2, 3; M = Mn, Fe, Co, Ni, Cu, Zn)
• Authors of publication: Bas de Bruin; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2936 - 2947
• a: 17.799 ± 0.0008 Å
• b: 16.7966 ± 0.0008 Å
• c: 17.1107 ± 0.0008 Å
• α: 90°
• β: 111.89 ± 0.01°
• γ: 90°
• Cell volume: 4746.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.0924
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No