Information card for entry 4075798

Structure parameters

• Formula: C22 H32 O Ru
• Calculated formula: C22 H32 O Ru
• SMILES: C1[C]2(=[CH]3[C]45=[CH](C(=O)CC(C4)(C)C)[Ru]46781235[c]1([c]8([c]7([c]6([c]41C)C)C)C)C)C
• Title of publication: Oxodienyl/Alkyne Coupling Reactions in Half-Open Ruthenocenes(II) and Related Species of Ru(IV)
• Authors of publication: Sánchez-Castro, M. Esther; Ramirez-Monroy, Armando; Paz-Sandoval, M. Angeles
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2875
• a: 7.5664 ± 0.0015 Å
• b: 13.433 ± 0.003 Å
• c: 20.191 ± 0.004 Å
• α: 90°
• β: 98.97 ± 0.03°
• γ: 90°
• Cell volume: 2027.1 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No