Information card for entry 4114226

Structure parameters

• Formula: C20 H27 Cl O3 Ru
• Calculated formula: C20 H27 Cl O3 Ru
• SMILES: [Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[cH]1[c]29[c]8([c]37[c]6([cH]51)COC3)COC2.[Cl-].O
• Title of publication: Ruthenium(II)-Catalyzed Selective Intramolecular [2 + 2 + 2] Alkyne Cyclotrimerizations
• Authors of publication: Yoshihiko Yamamoto; Takayasu Arakawa; Ryuji Ogawa; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12143 - 12160
• a: 9.3721 ± 0.0006 Å
• b: 16.7911 ± 0.001 Å
• c: 11.9364 ± 0.0007 Å
• α: 90°
• β: 98.028 ± 0.001°
• γ: 90°
• Cell volume: 1860 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No