Information card for entry 7105903

Structure parameters

• Formula: C28 H30 O2 Ru
• Calculated formula: C28 H30 O2 Ru
• SMILES: [Ru]12345678([c]9([c]1(C)[c]7([c]3([c]69C)C)C)C)[CH](=[C]12COC[C]41=[C]5(c1ccccc1)O8)c1ccccc1
• Title of publication: Activation of a water molecule under mild conditions by ruthenacyclopentatriene: mechanism of hydrative cyclization of diynes
• Authors of publication: Ken Yamashita; Hisao Nishiyama
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1556
• a: 8.2716 ± 0.0008 Å
• b: 23.868 ± 0.002 Å
• c: 11.4379 ± 0.0011 Å
• α: 90°
• β: 93.401 ± 0.002°
• γ: 90°
• Cell volume: 2254.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No