Information card for entry 4069985

Structure parameters

• Formula: C41 H45 N O Ru
• Calculated formula: C41 H45 N O Ru
• SMILES: [Ru]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[cH]1[cH]5[cH]6[c]7([c]81/C(=N/c1c(cccc1C(C)C)C(C)C)c1ccccc1)C(=O)c1ccccc1
• 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: 11.1509 ± 0.0002 Å
• b: 11.7906 ± 0.0003 Å
• c: 13.2655 ± 0.0003 Å
• α: 85.17 ± 0.002°
• β: 84.065 ± 0.002°
• γ: 75.691 ± 0.002°
• Cell volume: 1677.81 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No