Information card for entry 7061625

Structure parameters

• Formula: C43 H46 Cl F6 P3 Ru
• Calculated formula: C43 H46 Cl F6 P3 Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)CC[P]1(c1ccccc1)c1ccccc1)(Cl)[cH]1[c]2(C)[cH]3[cH]4[c]5([cH]61)C(C)C.[P](F)(F)(F)(F)(F)[F-].c1ccc(C)cc1
• Title of publication: Ruthenium(ii)-catalysed direct synthesis of mono-allylation products of 1,3-diketones from cinnamyl alcohols
• Authors of publication: Jena, Rajesh K.; Samanta, Mahesh; Sau, Mohan C.; Panda, Sonali; Patra, Braja N.; Bhattacharjee, Manish
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 13558 - 13564
• a: 10.4015 ± 0.0006 Å
• b: 12.1513 ± 0.0006 Å
• c: 31.7163 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4008.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No