Information card for entry 4069986

Structure parameters

• Formula: C31 H33 N O Ru
• Calculated formula: C31 H33 N O Ru
• SMILES: [Ru]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[cH]1[c]8([c]7([cH]6[cH]51)C=O)C(=N\c1c(cccc1C)C)\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: 11.3501 ± 0.0002 Å
• b: 13.3252 ± 0.0002 Å
• c: 18.2528 ± 0.0003 Å
• α: 90°
• β: 107.095 ± 0.002°
• γ: 90°
• Cell volume: 2638.63 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No