Information card for entry 4112040

Structure parameters

• Formula: C24 H36 I6 Ru2
• Calculated formula: C24 H36 I6 Ru2
• SMILES: [I]1[Ru]234567([I][Ru]89%10%11%121([I]2)[c]1([c]%12([c]%11([c]%10([c]9([c]81C)C)C)C)C)C)[c]1([c]3([c]4([c]5([c]6([c]71C)C)C)C)C)C.I[I-]I
• Title of publication: Unprecedented Coordination Modes and Demetalation Pathways for Unbridged Polyenyl Ligands. Ruthenium η1,η4-Cycloheptadienyl Complexes from Allyl/Alkyne Cycloaddition
• Authors of publication: Christina M. Older; Robert McDonald; Jeffrey M. Stryker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14202 - 14203
• a: 8.9763 ± 0.0005 Å
• b: 14.51 ± 0.0008 Å
• c: 14.7824 ± 0.0008 Å
• α: 62.162 ± 0.0011°
• β: 76.2329 ± 0.001°
• γ: 73.4473 ± 0.0009°
• Cell volume: 1619.42 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No