Information card for entry 4066673

Structure parameters

• Common name: unimc04
• Formula: C23 H24 Br F3 N2 O5 Ru2 S
• Calculated formula: C23 H24 Br F3 N2 O5 Ru2 S
• SMILES: [Ru]12345([Br][Ru]6789(C#[O])([N]#CC)[c]%10%11[c]6([cH]7[cH]8[cH]9%10)C([c]62[cH]3[cH]4[cH]5[c]16C%11(C)C)(C)C)(C#[O])[N]#CC.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.4019 ± 0.0009 Å
• b: 15.8995 ± 0.0018 Å
• c: 19.762 ± 0.002 Å
• α: 90°
• β: 90.06 ± 0.002°
• γ: 90°
• Cell volume: 2639.9 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No