Information card for entry 7116719

Structure parameters

• Chemical name: (Rp,R)/(Sp,S)-5-N,N-dimethylaminomethyl-4-Methylsulfanyl-[2.2]paracyclophane
• Formula: C20 H25 N S
• Calculated formula: C20 H25 N S
• SMILES: c1cc2cc(c1C(SC)Cc1ccc(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: 7.812 ± 0.001 Å
• b: 11.736 ± 0.001 Å
• c: 18.668 ± 0.002 Å
• α: 90°
• β: 96.49 ± 0.01°
• γ: 90°
• Cell volume: 1700.5 ± 0.3 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: 0.0688
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No