Information card for entry 4111376

Structure parameters

• Formula: C16 H20 Ru
• Calculated formula: C16 H20 Ru
• SMILES: [Ru]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)(C)C([c]15[cH]6[cH]7[cH]8[cH]91)(C)C
• Title of publication: Strain-Controlled, Photochemically, or Thermally Promoted Haptotropic Shifts of Cyclopentadienyl Ligands in Group 8 Metallocenophanes
• Authors of publication: David E. Herbert; Makoto Tanabe; Sara C. Bourke; Alan J. Lough; Ian Manners
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4166 - 4176
• a: 7.7045 ± 0.0002 Å
• b: 32.9298 ± 0.0008 Å
• c: 15.2583 ± 0.0004 Å
• α: 90°
• β: 90.97 ± 0.0014°
• γ: 90°
• Cell volume: 3870.59 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No