Information card for entry 4124735

Structure parameters

• Formula: C37 H33 Cl4 F6 O2 P Ru
• Calculated formula: C37 H33 Cl4 F6 O2 P Ru
• SMILES: [Ru]123456789([c]%10%11[cH]1[cH]2[cH]3[c]4%10Cc1c(OC)cc2ccccc2c1c1c(C%11)c(OC)cc2c1cccc2)[cH]1[cH]9[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• Title of publication: Chiral Cationic Cp(x)Ru(II) Complexes for Enantioselective Yne-Enone Cyclizations.
• Authors of publication: Kossler, David; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 39
• Pages of publication: 12478 - 12481
• a: 8.7297 ± 0.0003 Å
• b: 17.7981 ± 0.0005 Å
• c: 11.6078 ± 0.0004 Å
• α: 90°
• β: 99.195 ± 0.004°
• γ: 90°
• Cell volume: 1780.35 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No