Information card for entry 4066674

Structure parameters

• Common name: unimc06
• Formula: C35 H36 F6 N O6.5 Ru2 S2
• Calculated formula: C35 H36 F6 N O6.5 Ru2 S2
• SMILES: [Ru]123456789([cH]%10[cH]5[cH]4[cH]3[cH]2[cH]1%10)[c]12[cH]9[cH]8[cH]7[c]61C([c]13[cH]4[Ru]56789%10%111([cH]1[cH]5[cH]6[cH]7[cH]8[cH]91)[c]3([cH]%11[cH]4%10)C2(C)C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.n1ccccc1.O
• Title of publication: Syntheses and Characterization of Ruthenium Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand and Acetonitrile Ligands
• Authors of publication: Chin, Robert M.; Simonson, Andrew; Mauldin, Joshua; Criswell, Jared; Brennessel, William
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3868
• a: 23.863 ± 0.004 Å
• b: 16.599 ± 0.003 Å
• c: 18.119 ± 0.003 Å
• α: 90°
• β: 97.919 ± 0.004°
• γ: 90°
• Cell volume: 7109 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1035
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No