Information card for entry 4069975

Structure parameters

• Formula: C22 H18 F3 N O
• Calculated formula: C22 H18 F3 N O
• SMILES: O=C(C1C(C=CC=1)=C(Nc1c(cccc1C)C)c1ccccc1)C(F)(F)F
• 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: 8.0699 ± 0.0002 Å
• b: 10.696 ± 0.0004 Å
• c: 11.8886 ± 0.0004 Å
• α: 103.185 ± 0.002°
• β: 103.253 ± 0.002°
• γ: 103.818 ± 0.002°
• Cell volume: 925.49 ± 0.06 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: 0.0538
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No