Information card for entry 4072674

Structure parameters

• Formula: C50 H72 Cl4 N4 Ru
• Calculated formula: C50 H72 Cl4 N4 Ru
• SMILES: [Ru](Cl)(Cl)(=Cc1ccccc1)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C1CCCCC1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C1CCCCC1.ClCCl
• Title of publication: Bis-coordination ofN-(Alkyl)-N‘-(2,6-diisopropylphenyl) Heterocyclic Carbenes to Grubbs Catalysts
• Authors of publication: Ledoux, Nele; Allaert, Bart; Linden, Anthony; Van Der Voort, Pascal; Verpoort, Francis
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 1052
• a: 20.3461 ± 0.0002 Å
• b: 15.7586 ± 0.0002 Å
• c: 15.6549 ± 0.0002 Å
• α: 90°
• β: 101.524 ± 0.0008°
• γ: 90°
• Cell volume: 4918.18 ± 0.1 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No