Information card for entry 4113502

Structure parameters

• Formula: C49 H56 Cl2 N4 Ru
• Calculated formula: C49 H56 Cl2 N4 Ru
• SMILES: [Ru](Cl)(Cl)(=Cc1ccccc1)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Activity of Ruthenium Alkylidene Complexes Coordinated with Phosphine and N-Heterocyclic Carbene Ligands
• Authors of publication: Tina M. Trnka; John P. Morgan; Melanie S. Sanford; Thomas E. Wilhelm; Matthias Scholl; Tae-Lim Choi; Sheng Ding; Michael W. Day; Robert H. Grubbs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2546 - 2558
• a: 11.663 ± 0.003 Å
• b: 14.676 ± 0.004 Å
• c: 25.176 ± 0.007 Å
• α: 94.523 ± 0.005°
• β: 95.698 ± 0.004°
• γ: 90.666 ± 0.005°
• Cell volume: 4274 ± 2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No