Information card for entry 4069989

Structure parameters

• Formula: C37 H47 N O Ru
• Calculated formula: C37 H47 N O Ru
• SMILES: [Ru]12345678([c]9([c]4([c]3([c]2([c]19C)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)(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: 8.7874 ± 0.0018 Å
• b: 16.306 ± 0.003 Å
• c: 22.436 ± 0.005 Å
• α: 90°
• β: 94.23 ± 0.03°
• γ: 90°
• Cell volume: 3206 ± 1.1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No