Information card for entry 1550210

Structure parameters

• Formula: C25 H22 B F2 N O4
• Calculated formula: C25 H22 B F2 N O4
• SMILES: C1(=CC(c2ccc(cc2)C(=O)N[C@@H](C)c2ccccc2)=[O][B](O1)(F)F)c1ccc(cc1)OC
• Title of publication: Mechano-responsive circularly polarized luminescence of organic solid-state chiral emitters
• Authors of publication: Louis, Marine; Sethy, Ramarani; Kumar, Jatish; Katao, Shouhei; Guillot, Régis; Nakashima, Takuya; Allain, Clémence; Kawai, Tsuyoshi; Métivier, Rémi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.3887 ± 0.0003 Å
• b: 13.7558 ± 0.0008 Å
• c: 14.4712 ± 0.0008 Å
• α: 90°
• β: 91.531 ± 0.003°
• γ: 90°
• Cell volume: 1072.31 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No