Information card for entry 7243041

Structure parameters

• Formula: C31 H20 N4 S2
• Calculated formula: C31 H20 N4 S2
• Title of publication: Multi-color mechanochromic luminescence of three polymorphic crystals of a donor‒acceptor-type benzothiadiazole derivative
• Authors of publication: Ito, Suguru; Nagai, Sayaka; Ubukata, Takashi; Tachikawa, Takashi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5899 - 5907
• a: 18.6467 ± 0.0007 Å
• b: 7.9281 ± 0.0002 Å
• c: 20.2852 ± 0.0008 Å
• α: 90°
• β: 114.132 ± 0.005°
• γ: 90°
• Cell volume: 2736.7 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No