Information card for entry 4081577

Structure parameters

• Formula: C37 H52 Fe Ru
• Calculated formula: C37 H52 Fe Ru
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Fe]1672345[CH]2=[CH]1[CH]6=[CH]7[c]13[c]42[cH]2[cH]5[cH]6[cH]1[Ru]178934256[c]2([c]1([c]7([c]8([c]92C)C)C)C)C)C(C)(C)C)C(C)(C)C
• 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: 9.2059 ± 0.0011 Å
• b: 24.692 ± 0.003 Å
• c: 13.9429 ± 0.0016 Å
• α: 90°
• β: 89.984 ± 0.002°
• γ: 90°
• Cell volume: 3169.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No