Information card for entry 1545168

Structure parameters

• Formula: C15 H15 N S2
• Calculated formula: C15 H15 N S2
• 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: 6.0518 ± 0.0006 Å
• b: 7.3418 ± 0.0006 Å
• c: 8.6695 ± 0.0006 Å
• α: 68.482 ± 0.002°
• β: 67.375 ± 0.003°
• γ: 69.41 ± 0.003°
• Cell volume: 320.67 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No