Information card for entry 4072673

Structure parameters

• Formula: C39 H54 Cl2 N4 Ru
• Calculated formula: C39 H54 Cl2 N4 Ru
• SMILES: [Ru](Cl)(Cl)(=Cc1ccccc1)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C
• 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: 13.3529 ± 0.0003 Å
• b: 13.4802 ± 0.0004 Å
• c: 23.1921 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4174.57 ± 0.19 ų
• Cell temperature: 253 ± 1 K
• Ambient diffraction temperature: 253 ± 1 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No