Information card for entry 4069973

Structure parameters

• Formula: C20 H15 Br2 N O
• Calculated formula: C20 H15 Br2 N O
• SMILES: Brc1c(NC(=C2C=CC=C2C(=O)C)c2ccccc2)c(Br)ccc1
• 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: 8.1331 ± 0.0004 Å
• b: 8.3409 ± 0.0004 Å
• c: 14.0423 ± 0.0006 Å
• α: 80.32 ± 0.003°
• β: 78.147 ± 0.003°
• γ: 77.027 ± 0.003°
• Cell volume: 901.02 ± 0.07 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: 0.0569
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No