Information card for entry 7246490

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: C40 H29 N5 O2 S
• Calculated formula: C40 H29 N5 O2 S
• SMILES: s1nc2c(c3n(c4c5ccccc5c5ccccc5c4n3)c3ccc(OC)cc3)ccc(c2n1)c1ccc(OC)cc1.n1ccccc1
• 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: 27.6505 ± 0.0002 Å
• b: 10.34767 ± 0.00008 Å
• c: 23.2526 ± 0.0002 Å
• α: 90°
• β: 108.491 ± 0.001°
• γ: 90°
• Cell volume: 6309.54 ± 0.09 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No