Information card for entry 7246488

Structure parameters

• Chemical name: 4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
• Formula: C36 H25 Cl3 N4 O2 S
• Calculated formula: C36 H25 Cl3 N4 O2 S
• SMILES: ClC(Cl)Cl.s1nc2c(c3n(c4c5ccccc5c5ccccc5c4n3)c3ccc(OC)cc3)ccc(c2n1)c1ccc(OC)cc1
• Title of publication: Solvates of a dianisyl-substituted donor–acceptor-type benzothiadiazole: mechanochromic, vapochromic, and acid-responsive multicolor luminescence
• Authors of publication: Yagi, Takumi; Tachikawa, Takashi; Ito, Suguru
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 2379 - 2389
• a: 13.6322 ± 0.0002 Å
• b: 22.3975 ± 0.0003 Å
• c: 10.7806 ± 0.00019 Å
• α: 90°
• β: 111.601 ± 0.002°
• γ: 90°
• Cell volume: 3060.44 ± 0.09 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No