Information card for entry 7058208

Structure parameters

• Formula: C31.5 H23.5 Cl1.5 N3 S
• Calculated formula: C31.5 H23.5 Cl1.5 N3 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: 20.91 ± 0.03 Å
• b: 16.129 ± 0.018 Å
• c: 7.622 ± 0.008 Å
• α: 90°
• β: 92.45 ± 0.03°
• γ: 90°
• Cell volume: 2568 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.249
• Weighted residual factors for all reflections included in the refinement: 0.2814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No