Information card for entry 4035612

Structure parameters

• Formula: C22 H32 F6 N O2 Ru S Sb
• Calculated formula: C22 H32 F6 N O2 Ru S Sb
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]123456(c2cc(ccc2C(=[NH]1)OCC)C)[S](C)(C)=O)C)C(C)C.F[Sb](F)(F)(F)([F-])F
• Title of publication: Ruthenium(II)-Catalyzed Regioselective-Controlled Allenylation/Cyclization of Benzimides with Propargyl Alcohols.
• Authors of publication: Anukumar, Adapa; Tamizmani, Masilamani; Jeganmohan, Masilamani
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8567 - 8580
• a: 9.9055 ± 0.0005 Å
• b: 16.8514 ± 0.0009 Å
• c: 16.5076 ± 0.0009 Å
• α: 90°
• β: 98.01 ± 0.001°
• γ: 90°
• Cell volume: 2728.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No