Information card for entry 7126967

Structure parameters

• Formula: C29 H22 F2 N4 O
• Calculated formula: C29 H22 F2 N4 O
• SMILES: Fc1cc2C(/C(=C/C3C(/C(C=3[O-])=C/C3=[NH+]c4c(C3(C)C)cc(F)cc4)=C(C#N)C#N)Nc2cc1)(C)C
• Title of publication: Hydrogen bond-rigidified planar squaraine dye and its electronic and organic semiconductor properties.
• Authors of publication: Maeda, Takeshi; Liess, Andreas; Kudzus, Astrid; Krause, Ana-Maria; Stolte, Matthias; Amitani, Hitoshi; Yagi, Shigeyuki; Fujiwara, Hideki; Würthner, Frank
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 68
• Pages of publication: 9890 - 9893
• a: 10.041 ± 0.0016 Å
• b: 11.3867 ± 0.0019 Å
• c: 11.654 ± 0.003 Å
• α: 85.675 ± 0.009°
• β: 81.578 ± 0.008°
• γ: 68.373 ± 0.006°
• Cell volume: 1225 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No