Information card for entry 1545414

Structure parameters

• Formula: C15 H16 Br N S2
• Calculated formula: C15 H16 Br N S2
• SMILES: [Br-].S1Cc2[nH+]cc(cc2)CSCc2ccc(cc2)C1
• Title of publication: Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.
• 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: 5
• Pages of publication: 977 - 985
• a: 8.363 ± 0.0004 Å
• b: 15.0592 ± 0.0006 Å
• c: 11.8316 ± 0.0006 Å
• α: 90°
• β: 100.073 ± 0.0015°
• γ: 90°
• Cell volume: 1467.1 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No