Information card for entry 4069979

Structure parameters

• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: O=CC1=CC=CC1=C(Nc1c(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: 15.9137 ± 0.0004 Å
• b: 14.4091 ± 0.0004 Å
• c: 7.3216 ± 0.0002 Å
• α: 90°
• β: 97.561 ± 0.002°
• γ: 90°
• Cell volume: 1664.26 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No