Information card for entry 7010145

Structure parameters

• Formula: C50 H50 B Cl N2 O2 Ru
• Calculated formula: C50 H50 B Cl N2 O2 Ru
• SMILES: [Ru]123456([N]7=C(c8[n]1cccc8)OC[C@@H]7c1ccccc1)(Cl)[c]1([cH]2[c]3([cH]4[c]5([cH]61)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C
• Title of publication: Arene ruthenium complexes with pyridyloxazolines: synthesis and applications as asymmetric catalysts for Diels‒Alder reactions †
• Authors of publication: Davenport, Adam J.; Davies, David L.; Fawcett, John; Garratt, Shaun A.; Russell, David R.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 4432
• a: 12.446 ± 0.002 Å
• b: 12.77 ± 0.005 Å
• c: 26.884 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4272.8 ± 1.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.1106
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No