Information card for entry 7031594

Structure parameters

• Formula: C57 H57 Cl2 N3 O2 Ru S
• Calculated formula: C57 H57 Cl2 N3 O2 Ru S
• SMILES: [Ru]1(Sc2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)([O](c2c(C=1)cccc2)C(C)C)(N=C=O)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C.ClCCl
• Title of publication: Theory-assisted development of a robust and Z-selective olefin metathesis catalyst.
• Authors of publication: Occhipinti, Giovanni; Koudriavtsev, Vitali; Törnroos, Karl W; Jensen, Vidar R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11106 - 11117
• a: 12.4372 ± 0.0012 Å
• b: 11.7065 ± 0.0011 Å
• c: 34.327 ± 0.003 Å
• α: 90°
• β: 95.484 ± 0.001°
• γ: 90°
• Cell volume: 4975 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No