Information card for entry 7243039

Structure parameters

• Formula: C31 H20 N4 S2
• Calculated formula: C31 H20 N4 S2
• SMILES: s1nc2c(c3n(c(c(n3)c3ccccc3)c3ccccc3)c3ccccc3)ccc(c2n1)c1sccc1
• 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: 10.49993 ± 0.00015 Å
• b: 11.00975 ± 0.00013 Å
• c: 12.68737 ± 0.00015 Å
• α: 112.81 ± 0.0011°
• β: 91.4574 ± 0.0011°
• γ: 109.916 ± 0.0012°
• Cell volume: 1249.96 ± 0.03 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No