Information card for entry 4081576

Structure parameters

• Formula: C37 H52 Fe2
• Calculated formula: C37 H52 Fe2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]167892345[c]23[c]1([cH]6[cH]7[cH]8[cH]92)[CH]1=[CH]2[CH]4=[CH]3[Fe]3567124[cH]1[c]3([c]5([cH]6[c]71C(C)(C)C)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: 14.1265 ± 0.0003 Å
• b: 9.1841 ± 0.0002 Å
• c: 24.2253 ± 0.0005 Å
• α: 90°
• β: 91.143 ± 0.002°
• γ: 90°
• Cell volume: 3142.35 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No