Information card for entry 7116718

Structure parameters

• Chemical name: (rac)-5-N,N-dimethylaminomethyl-4-Methylsulfanyl-[2.2]paracyclophane
• Formula: C20 H25 N S
• Calculated formula: C20 H25 N S
• SMILES: c1cc2c(SC)c(c1CCc1ccc(cc1)CC2)CN(C)C
• Title of publication: Unprecedented pseudo-ortho and ortho metallation of [2.2]paracyclophanes ‒ a methyl group matters
• Authors of publication: Mirja Enders; Christian J. Friedmann; Philipp N. Plessow; Angela Bihlmeier; Martin Nieger; Wim Klopper; Stefan Brase
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4793
• a: 8.104 ± 0.001 Å
• b: 8.358 ± 0.001 Å
• c: 24.688 ± 0.003 Å
• α: 90°
• β: 96.2 ± 0.01°
• γ: 90°
• Cell volume: 1662.4 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No