Information card for entry 7020905

Structure parameters

• Formula: C29 H32 Cl4 I N3 O2 Ru
• Calculated formula: C29 H32 Cl4 I N3 O2 Ru
• SMILES: C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ru]1(=Cc2c(ccc(c2)N(=O)=O)[I]1)(Cl)Cl.C(Cl)Cl
• Title of publication: Intriguing substituent effect in modified Hoveyda-Grubbs metathesis catalysts incorporating a chelating iodo-benzylidene ligand.
• Authors of publication: Barbasiewicz, Michał; Błocki, Krzysztof; Malińska, Maura; Pawłowski, Robert
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 355 - 358
• a: 17.0543 ± 0.0017 Å
• b: 15.1828 ± 0.0016 Å
• c: 23.843 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6173.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No