Information card for entry 7106952

Structure parameters

• Formula: C28 H31 Cl O Ru
• Calculated formula: C28 H31 Cl O Ru
• SMILES: [Ru]1234567(Cl)([c]8([c]1([c]2([c]3([c]48C)C)C)C)C)[CH](=[C]15[C]6(=[CH]7c2ccccc2)COC1)c1ccccc1
• Title of publication: Ruthenium-catalyzed cyclization/transfer hydrogenation of 1,6-diynes: Unprecedented mode of alcohol activation via metallacyclopentatriene
• Authors of publication: Ken Yamashita; Yuki Nagashima; Yoshihiko Yamamoto; Hisao Nishiyama
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11552
• a: 7.2976 ± 0.0005 Å
• b: 14.8834 ± 0.0011 Å
• c: 23.5529 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2558.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK_a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No