Information card for entry 7223301

Structure parameters

• Chemical name: ethyl 6-(4-(diphenylamino)phenyl)-1-oxo-3-phenyl-1H-indene-2-carboxylate
• Formula: C36 H27 N O3
• Calculated formula: C36 H27 N O3
• SMILES: C1(=O)C(=C(c2ccc(cc12)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Side Chain Engineering in π-Stacked Polybenzofulvene Derivatives Bearing Electron-Rich Chromophores for OLED Applications
• Authors of publication: Cappelli, Andrea; Razzano, Vincenzo; Fabio, Giuseppe; Paolino, Marco; Grisci, Giorgio; Giuliani, Germano; Donati, Alessandro; Mendichi, Raniero; Mróz, Wojciech; Villafiorita-Monteleone, Francesca; Botta, chiara
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 18.295 ± 0.003 Å
• b: 8.6639 ± 0.0008 Å
• c: 19.269 ± 0.005 Å
• α: 90°
• β: 115.79 ± 0.02°
• γ: 90°
• Cell volume: 2750 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.3134
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No