Information card for entry 7116717

Structure parameters

• Chemical name: 1-(4-Phenylsulfanyl-[2.2]paracyclophane-16-yl)-N,N-(dimethyl)-ethylamine
• Formula: C26 H29 N S
• Calculated formula: C26 H29 N S
• 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: 7.535 ± 0.001 Å
• b: 14.973 ± 0.002 Å
• c: 18.844 ± 0.002 Å
• α: 90°
• β: 95.77 ± 0.01°
• γ: 90°
• Cell volume: 2115.2 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1258
• 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: Yes
• Has Fobs: No