Information card for entry 7126645

Structure parameters

• Chemical name: (E)-3-((E)-3-(4-((4'-(bis(4-methoxyphenyl)amino)-[1,1'-biphenyl]-4-yl)methyl)piperazin-1-yl)-1,3-diphenylallylidene)-1-tosylindolin-2-one
• Formula: C61 H54 N4 O5 S
• Calculated formula: C61 H54 N4 O5 S
• SMILES: O=C1N(S(=O)(=O)c2ccc(cc2)C)c2c(/C1=C(/c1ccccc1)\C=C(\N1CCN(CC1)Cc1ccc(cc1)c1ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc1)c1ccccc1)cccc2
• Title of publication: One-pot synthesis of a white-light emissive bichromophore operated by aggregation-induced dual emission (AIDE) and partial energy transfer.
• Authors of publication: Denißen, Melanie; Hannen, Ricarda; Itskalov, Dana; Biesen, Lukas; Nirmalananthan-Budau, Nithiya; Hoffmann, Katrin; Reiss, Guido J.; Resch-Genger, Ute; Müller, Thomas J J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 54
• Pages of publication: 7407 - 7410
• a: 41.915 ± 0.003 Å
• b: 9.9907 ± 0.0009 Å
• c: 26.883 ± 0.002 Å
• α: 90°
• β: 116.974 ± 0.005°
• γ: 90°
• Cell volume: 10032.9 ± 1.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No