Information card for entry 7001746

Structure parameters

• Formula: C28 H31 Cl2 N5 O10 Ru
• Calculated formula: C28 H31 Cl2 N5 O10 Ru
• Title of publication: Iron vs. ruthenium—a comparison of the stereoselectivity in catalytic olefin epoxidation
• Authors of publication: Benet-Buchholz, Jordi; Comba, Peter; Llobet, Antoni; Roeser, Stephan; Vadivelu, Prabha; Wadepohl, Hubert; Wiesner, Sebastian
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 5910 - 5923
• a: 8.4623 ± 0.0003 Å
• b: 12.5488 ± 0.0005 Å
• c: 14.5616 ± 0.0005 Å
• α: 99.742 ± 0.002°
• β: 93.481 ± 0.002°
• γ: 92.838 ± 0.002°
• Cell volume: 1518.4 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No