Information card for entry 4069987

Structure parameters

• Formula: C33 H39 N O Ru
• Calculated formula: C33 H39 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)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: 12.2787 ± 0.0002 Å
• b: 12.1423 ± 0.0002 Å
• c: 19.2877 ± 0.0004 Å
• α: 90°
• β: 105.473 ± 0.001°
• γ: 90°
• Cell volume: 2771.41 ± 0.09 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: 0.031
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No