Information card for entry 1547779

Structure parameters

• Formula: C19 H23 Br N2 O2 S2
• Calculated formula: C19 H23 Br N2 O2 S2
• SMILES: [Br-].S1Cc2ccc([nH+]c2)CSCc2cc(OC)c(cc2OC)C1.N#CC
• Title of publication: A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
• Authors of publication: Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 44
• Pages of publication: 8389 - 8398
• a: 6.738 ± 0.0003 Å
• b: 17.0684 ± 0.0008 Å
• c: 17.5974 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2023.82 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No