Information card for entry 4075797

Structure parameters

• Formula: C28 H36 O9 Ru
• Calculated formula: C28 H36 O9 Ru
• SMILES: C(=O)(C1[C]2(=[CH]3[C]4(=[CH](C(=O)OC)[Ru]56781234[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C(=O)OC)C/C(=C/C(=O)OC)C(=O)OC)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: 44.0085 ± 0.0005 Å
• b: 44.0085 ± 0.0005 Å
• c: 8.6969 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14587.1 ± 0.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No