Information card for entry 4070544

Structure parameters

• Formula: C62 H56 Cl5 F P4 Ru
• Calculated formula: C62 H56 Cl5 F P4 Ru
• SMILES: [Ru]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#Cc1cccc(F)c1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Intramolecular Optical Electron Transfer in Mixed-Valent Dinuclear Iron−Ruthenium Complexes Featuring a 1,4-Diethynylaryl Spacer
• Authors of publication: Gauthier, Nicolas; Olivier, Céline; Rigaut, Stéphane; Touchard, Daniel; Roisnel, Thierry; Humphrey, Mark G.; Paul, Frédéric
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1063
• a: 14.0228 ± 0.0016 Å
• b: 17.5293 ± 0.0017 Å
• c: 23.478 ± 0.002 Å
• α: 90°
• β: 100.962 ± 0.007°
• γ: 90°
• Cell volume: 5665.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No