Information card for entry 4084832

Structure parameters

• Formula: C32 H31 Cl2 F6 N5 P2 Ru
• Calculated formula: C32 H31 Cl2 F6 N5 P2 Ru
• SMILES: [Ru]12345([n]6c(NC(N)=[NH]5)[nH]c5ccccc65)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Metal-Templated Hydrogen Bond Donors as “Organocatalysts” for Carbon‒Carbon Bond Forming Reactions: Syntheses, Structures, and Reactivities of 2-Guanidinobenzimidazole Cyclopentadienyl Ruthenium Complexes
• Authors of publication: Scherer, Alexander; Mukherjee, Tathagata; Hampel, Frank; Gladysz, John A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6709
• a: 9.4989 ± 0.0003 Å
• b: 9.8968 ± 0.0003 Å
• c: 18.207 ± 0.0006 Å
• α: 81.189 ± 0.002°
• β: 80.586 ± 0.002°
• γ: 80.164 ± 0.002°
• Cell volume: 1649.88 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0587
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No