Information card for entry 4079945

Structure parameters

• Formula: C14 H18 F6 N P Ru S
• Calculated formula: C14 H18 F6 N P Ru S
• SMILES: [Ru]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[c]1([cH]9[cH]8[cH]7[cH]6[c]51N(C)C)SC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Preparation and Properties of Cyclopentadienyl Ruthenocenium Complexes with 1,2-Disubstituted Benzene Ligands: Competition between Chelate Coordination and Sandwich Coordination
• Authors of publication: Mori, Shotaro; Mochida, Tomoyuki
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 283
• a: 8.3689 ± 0.0016 Å
• b: 10.0682 ± 0.0019 Å
• c: 10.752 ± 0.002 Å
• α: 88.205 ± 0.002°
• β: 68.977 ± 0.002°
• γ: 84.611 ± 0.002°
• Cell volume: 841.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No