Information card for entry 7131543

Structure parameters

• Formula: C29 H21 Br F N O4
• Calculated formula: C29 H21 Br F N O4
• SMILES: [Br-].Fc1ccc(c2[nH+]cc3[C@H]4c5c([C@@H](c3c2)c2cc(C(=O)OC)c(cc42)C(=O)OC)cccc5)cc1
• Title of publication: Syntheses of heterotriptycenes and their Pt complexes that emit circularly polarised fluorescence and phosphorescence.
• Authors of publication: Inoue, Ryo; Furumoto, Kyosuke; Morisaki, Yasuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 37
• Pages of publication: 5571 - 5574
• a: 12.0615 ± 0.0007 Å
• b: 14.387 ± 0.0009 Å
• c: 61.506 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10673.1 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.2175
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No