Information card for entry 1571447

Structure parameters

• Chemical name: '2,4-dibromo-6-(3,3-dimethyl-3H-indol-2-yl)phenol'
• Formula: C16 H13 Br2 N O
• Calculated formula: C16 H13 Br2 N O
• SMILES: Brc1c(c(C2=Nc3c(C2(C)C)cccc3)cc(Br)c1)O
• Title of publication: Experimental and theoretical comprehension of ESIPT fluorophores based on a 2-(2'-hydroxyphenyl)-3,3'-dimethylindole (HDMI) scaffold.
• Authors of publication: Stoerkler, Timothée; Ulrich, Gilles; Retailleau, Pascal; Laurent, Adèle D; Jacquemin, Denis; Massue, Julien
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 7206 - 7218
• a: 8.6747 ± 0.0005 Å
• b: 6.9706 ± 0.0005 Å
• c: 12.3186 ± 0.0006 Å
• α: 90°
• β: 107.234 ± 0.006°
• γ: 90°
• Cell volume: 711.44 ± 0.08 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0353
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No