Information card for entry 4071526

Structure parameters

• Formula: C85.5 H72.5 Cl4.5 Fe N2 O3 P2 Re Ru
• Calculated formula: C85.5 H72.5 Cl4.5 Fe N2 O3 P2 Re Ru
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1cc(cc(c1)C#C[Ru]1234([cH]9[cH]1[cH]2[cH]3[cH]49)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C#C[Re]1([n]2ccc(cc2c2cc(cc[n]12)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O])[cH]1[cH]5[cH]6[cH]7[cH]81.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Heterotrimetallic M−M′−M′′ Transition Metal Complexes Based on 1,3,5-Triethynylbenzene: Synthesis, Solid State Structure, and Electrochemical and UV−Vis Characterization. EPR Analysis of thein SituGenerated Associated Radical Cations
• Authors of publication: Packheiser, Rico; Ecorchard, Petra; Rüffer, Tobias; Lohan, Manja; Bräuer, Björn; Justaud, Frédéric; Lapinte, Claude; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3444
• a: 25.5669 ± 0.0005 Å
• b: 11.378 ± 0.0003 Å
• c: 53.1036 ± 0.0011 Å
• α: 90°
• β: 91.512 ± 0.002°
• γ: 90°
• Cell volume: 15442.5 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.1543
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No