Information card for entry 1547778

Structure parameters

• Formula: C17 H20 Br N O2 S2
• Calculated formula: C17 H20 Br N O2 S2
• SMILES: [Br-].S1Cc2c(OC)cc(c(OC)c2)CSCc2[nH+]cc(cc2)C1
• 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: 15.5091 ± 0.0005 Å
• b: 15.7579 ± 0.0006 Å
• c: 7.3886 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.71 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No