Information card for entry 1513343

Structure parameters

• Chemical name: 7,7,8,8,9,9-hexafluoro-3a,3a1,4-trimethyl-2,5-diphenyl- 3a,3a1,4,7,8,9-hexahydro-3-thia-4-azacyclopenta[a]acenaphthylene
• Formula: C28 H21 F6 N S
• Calculated formula: C28 H21 F6 N S
• Title of publication: Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer.
• Authors of publication: Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 6
• Pages of publication: 1084 - 1093
• a: 22.064 ± 0.003 Å
• b: 10.5914 ± 0.0013 Å
• c: 22.751 ± 0.003 Å
• α: 90°
• β: 118.669 ± 0.002°
• γ: 90°
• Cell volume: 4664.9 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No