Information card for entry 1571448

Structure parameters

• Chemical name: '2,4-dibromo-6-(3,3-dimethyl-3H-indol-2-yl)phenol'
• Formula: C26 H21 N3 O
• Calculated formula: C26 H21 N3 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: 8.50238 ± 0.00018 Å
• b: 10.0282 ± 0.0002 Å
• c: 12.6916 ± 0.0003 Å
• α: 70.6975 ± 0.0019°
• β: 89.7069 ± 0.0017°
• γ: 85.8279 ± 0.0017°
• Cell volume: 1018.39 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.0336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0715
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No