Information card for entry 4088866

Structure parameters

• Formula: C39 H46 Cl7 F6 N8 O0.18 P Ru
• Calculated formula: C39 H46 Cl7 F6 N8 O0.18 P Ru
• SMILES: [Ru]123456(Cl)([n]7nn(c8c(cc(C)cc8C)C)cc7CN7C=1N(C=C7)Cc1nnn(c1)c1c(cc(cc1C)C)C)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.O.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Bonding and Catalytic Application of Ruthenium N-Heterocyclic Carbene Complexes Featuring Triazole, Triazolylidene, and Imidazolylidene Ligands
• Authors of publication: Hollering, Manuela; Albrecht, Martin; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2980
• a: 12.2142 ± 0.001 Å
• b: 28.133 ± 0.002 Å
• c: 28.641 ± 0.003 Å
• α: 90°
• β: 100.067 ± 0.004°
• γ: 90°
• Cell volume: 9690.2 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No