Information card for entry 4512586

Structure parameters

• Formula: C144 H154 B2 Fe3 O13 P8
• Calculated formula: C144 H134 B2 Fe3 O13 P8
• SMILES: [Fe]1234([P](CC[P]1(CC[P]2(CC[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(O4)O[Fe](OC1=[O][Fe]234([P](CC[P]3(CC[P]4(CC[P]2(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)O1)([OH]C)([OH]C)([OH]C)[OH]C.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC.O1CCCC1
• Title of publication: Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation
• Authors of publication: Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 1254
• a: 14.7034 ± 0.0006 Å
• b: 15.3502 ± 0.0007 Å
• c: 30.5317 ± 0.0013 Å
• α: 81.607 ± 0.004°
• β: 77.192 ± 0.004°
• γ: 79.041 ± 0.004°
• Cell volume: 6558.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1915
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2255
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No