Information card for entry 4321074

Structure parameters

• Formula: C46 H48 F12 Fe N6 O5 P2
• Calculated formula: C46 H46 F12 Fe N6 O5 P2
• SMILES: [Fe]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-].O
• 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: 18.455 ± 0.002 Å
• b: 16.4501 ± 0.0012 Å
• c: 17.224 ± 0.002 Å
• α: 90°
• β: 114.81 ± 0.02°
• γ: 90°
• Cell volume: 4746.4 ± 1.1 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: 0.065
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.1166
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No