Information card for entry 4069970

Structure parameters

• Formula: C22 H21 N O
• Calculated formula: C22 H21 N O
• SMILES: O=C(C1=CC=C/C1=C(/Nc1c(cccc1C)C)c1ccccc1)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: 9.6081 ± 0.0003 Å
• b: 12.0771 ± 0.0003 Å
• c: 15.9548 ± 0.0005 Å
• α: 102.051 ± 0.002°
• β: 97.568 ± 0.002°
• γ: 92.305 ± 0.002°
• Cell volume: 1790.41 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1351
• 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