Information card for entry 4075350

Structure parameters

• Formula: C27 H31 N O3 Ru
• Calculated formula: C27 H31 N O3 Ru
• SMILES: [Ru]12345678([CH]9=[CH]1[CH]2=[CH]3C4CC[C@@H]9[C@H]1C(=O)N(C(=O)[C@@H]51)c1ccc(OC)cc1)[CH]1=[CH]6CC[CH]7=[CH]8CC1.[Ru]12345678([CH]9=[CH]1[CH]2=[CH]3C4CC[C@H]9[C@@H]1C(=O)N(C(=O)[C@H]51)c1ccc(OC)cc1)[CH]1=[CH]6CC[CH]7=[CH]8CC1
• Title of publication: Formation of Divalent Ruthenacycles via Oxidative Cyclization of 1,3,5-Cyclooctatriene with Maleic Anhydride or Maleimides: An Intermediate for the Transition Metal-Mediated [6 + 2] Cycloaddition of 1,3,5-Trienes and Alkenes
• Authors of publication: Ura, Yasuyuki; Utsumi, Taka-aki; Tsujita, Hiroshi; Wada, Kenji; Kondo, Teruyuki; Mitsudo, Take-aki
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 2934
• a: 15.4164 ± 0.0009 Å
• b: 13.1723 ± 0.0007 Å
• c: 21.0485 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4274.3 ± 0.3 ų
• Cell temperature: 193.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No