Information card for entry 7025544

Structure parameters

• Formula: C22 H20 B Cl2 F4 N3 O Ru
• Calculated formula: C22 H20 B Cl2 F4 N3 O Ru
• SMILES: [Ru]123456(Cl)([n]7cccc8c7c7c(cc8)ccc[n]17)[cH]1[c]6([cH]5[cH]4[cH]3[cH]21)CCNC(=O)CCl.[B](F)(F)(F)[F-]
• Title of publication: (Eta6-arene) ruthenium(II) complexes and metallo-papain hybrid as Lewis acid catalysts of Diels-Alder reaction in water.
• Authors of publication: Talbi, Barisa; Haquette, Pierre; Martel, Annie; de Montigny, Frédéric; Fosse, Céline; Cordier, Stéphane; Roisnel, Thierry; Jaouen, Gérard; Salmain, Michèle
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 24
• Pages of publication: 5605 - 5607
• a: 8.1828 ± 0.0003 Å
• b: 28.4447 ± 0.001 Å
• c: 10.2133 ± 0.0004 Å
• α: 90°
• β: 111.922 ± 0.001°
• γ: 90°
• Cell volume: 2205.33 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No