Information card for entry 4064967

Structure parameters

• Formula: C31 H35 Cl2 N3 O Ru
• Calculated formula: C31 H35 Cl2 N3 O Ru
• SMILES: C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ru]1(=Cc2ccccc2[O]1C(C#N)C)(Cl)Cl
• Title of publication: Rational Design and Evaluation of Upgraded Grubbs/Hoveyda Olefin Metathesis Catalysts: Polyfunctional Benzylidene Ethers on the Test Bench
• Authors of publication: Bieniek, Michał; Samojłowicz, Cezary; Sashuk, Volodymyr; Bujok, Robert; Śledź, Paweł; Lugan, Noël; Lavigne, Guy; Arlt, Dieter; Grela, Karol
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 15
• Pages of publication: 4144
• a: 11.9763 ± 0.0004 Å
• b: 16.6003 ± 0.0006 Å
• c: 18.6197 ± 0.0006 Å
• α: 90°
• β: 102.306 ± 0.002°
• γ: 90°
• Cell volume: 3616.7 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No