Information card for entry 4075796

Structure parameters

• Formula: C44 H44 O Ru
• Calculated formula: C44 H44 O Ru
• SMILES: C(=O)(C1[C]2(=[CH]3[C]4(=[CH](c5ccccc5)[Ru]56781234[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)c1ccccc1)C/C(=C/c1ccccc1)c1ccccc1)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: 10.9164 ± 0.0003 Å
• b: 17.8403 ± 0.0006 Å
• c: 18.6151 ± 0.0005 Å
• α: 90°
• β: 106.395 ± 0.002°
• γ: 90°
• Cell volume: 3477.91 ± 0.18 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: 0.0763
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No