Information card for entry 7058210

Structure parameters

• Formula: C31 H23 N3 O S
• Calculated formula: C31 H23 N3 O S
• Title of publication: Mechanochromic fluorescence based on a combination of acceptor and bulky donor moieties: tuning emission color and regulating emission change direction
• Authors of publication: Ishi-i, Tsutomu; Tanaka, Honoka; Youfu, Ryusuke; Aizawa, Naoya; Yasuda, Takuma; Kato, Shin-ichiro; Matsumoto, Taisuke
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 4998
• a: 9.7257 ± 0.0006 Å
• b: 13.5406 ± 0.001 Å
• c: 19.916 ± 0.002 Å
• α: 97.06 ± 0.011°
• β: 101.514 ± 0.01°
• γ: 110.082 ± 0.01°
• Cell volume: 2360.9 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No