Information card for entry 4081578

Structure parameters

• Formula: C37 H52 F6 Fe P Ru
• Calculated formula: C37 H52 F6 Fe P Ru
• SMILES: [Ru]123456789([cH]%10[cH]1[cH]2[cH]3[c]14[c]5%10[CH]2[Fe]345%10%11%12([CH]1=[CH]3[CH]=24)[c]1([cH]%12[c]%11([cH]%10[c]51C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Electronic Structure of Dissymmetrical, Naphthalene-Bridged Sandwich Complexes [Cp′Fe(μ-C10H8)MCp*]x(x= 0, +1; M = Fe, Ru; Cp′ = η5-C5H2-1,2,4-tBu3; Cp* = η5-C5Me5)
• Authors of publication: Malberg, Jennifer; Lupton, Elizabeth; Schnöckelborg, Eva-Maria; de Bruin, Bas; Sutter, Jörg; Meyer, Karsten; Hartl, František; Wolf, Robert
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 6040
• a: 16.2256 ± 0.0002 Å
• b: 17.4125 ± 0.0002 Å
• c: 25.6091 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7235.29 ± 0.13 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No