Information card for entry 4069991

Structure parameters

• Formula: C66 H76 Cl6 N2 Ru2 Zr
• Calculated formula: C66 H76 Cl6 N2 Ru2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ru]16782345[cH]2[cH]1[cH]6[c]17[c]82C(=[N+](C1(C)C)c1c(cccc1C)C)c1ccccc1)C)C)C)C.Cl[Zr](Cl)(Cl)(Cl)([Cl-])[Cl-].[c]12([c]3([c]4([c]5([c]1(C)[Ru]16782345[cH]2[cH]1[cH]6[c]17[c]82C(=[N+](c2c(cccc2C)C)C1(C)C)c1ccccc1)C)C)C)C
• Title of publication: An Efficient, Modular Route to New 2-Acyl-6-aminopentafulvenes and Planar-Chiral [N,O]-Functionalized Pentamethylruthenocenes
• Authors of publication: Enk, Barbara; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Bildstein, Benno
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5575
• a: 11.222 ± 0.0003 Å
• b: 11.2334 ± 0.0003 Å
• c: 12.8321 ± 0.0003 Å
• α: 101.934 ± 0.002°
• β: 96.762 ± 0.002°
• γ: 99.621 ± 0.002°
• Cell volume: 1540.83 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No