Information card for entry 4070311

Structure parameters

• Formula: C39 H33 B Cl2 F8 N2 P2 Ru
• Calculated formula: C39 H33 B Cl2 F8 N2 P2 Ru
• SMILES: [Ru]12345([P](c6c([P]1(c1c(F)cccc1)c1c(F)cccc1)cccc6)(c1c(F)cccc1)c1c(F)cccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)=C1NCCN1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthesis of a Ruthenium(II) Complex Containing an [11]ane-P2CNHC(NHC = Imidazolidin-2-ylidene) Macrocycle
• Authors of publication: Flores-Figueroa, Aarón; Kaufhold, Oliver; Hepp, Alexander; Fröhlich, Roland; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6362
• a: 9.7875 ± 0.0003 Å
• b: 26.0823 ± 0.0008 Å
• c: 15.3468 ± 0.0005 Å
• α: 90°
• β: 105.08 ± 0.002°
• γ: 90°
• Cell volume: 3782.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No