Information card for entry 1565098

Structure parameters

• Formula: C30 H21 Cl3
• Calculated formula: C30 H21 Cl3
• SMILES: c1(ccc2c(c1)c1c3CCc4ccc(cc4c3c3CCc4ccc(cc4c3c1CC2)Cl)Cl)Cl
• Title of publication: Halogenation of a twisted non-polar π-system as a tool to modulate phosphorescence at room temperature
• Authors of publication: Farias, Giliandro; Salla, Cristian A.M.; Murat , Aydemir; Sturm, Ludmilla; Dechambenoit, Pierre; Durola, Fabien; Souza, Bernardo; Bock, Harald; Monkman, Andrew P.; Bechtold, Ivan H.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 21.1589 ± 0.001 Å
• b: 21.1589 ± 0.001 Å
• c: 8.6542 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3355.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No