Information card for entry 4087492

Structure parameters

• Formula: C42 H62 N2 O3 Ru
• Calculated formula: C42 H62 N2 O3 Ru
• SMILES: [Ru]123(=C4N(c5c(C)cc(C)cc5C)CCN4[C@H]4C51C[C@@H]1CC4C[C@H](C5)C1)(=Cc1ccccc1[O]2C(C)C)[O]=C(O3)C(C)(C)C.CCCCC.[Ru]123(=C4N(c5c(C)cc(C)cc5C)CCN4[C@@H]4C51C[C@H]1CC4C[C@@H](C5)C1)(=Cc1ccccc1[O]2C(C)C)[O]=C(O3)C(C)(C)C.CCCCC
• Title of publication: Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups
• Authors of publication: Herbert, Myles B.; Suslick, Benjamin A.; Liu, Peng; Zou, Lufeng; Dornan, Peter K.; Houk, K. N.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2858
• a: 13.3683 ± 0.0007 Å
• b: 14.2591 ± 0.0007 Å
• c: 20.074 ± 0.001 Å
• α: 90°
• β: 91.455 ± 0.003°
• γ: 90°
• Cell volume: 3825.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0586
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No