Information card for entry 7207930

Structure parameters

• Chemical name: Ethyl 4,5,6-Trimethoxy-1-oxo-3-phenyl-1H-indene-2-carboxylate
• Formula: C21 H20 O6
• Calculated formula: C21 H20 O6
• SMILES: C1(=O)C(=C(c2ccccc2)c2c(c(c(cc12)OC)OC)OC)C(=O)OCC
• Title of publication: Synthesis and characterization of charge-transporting π-stacked polybenzofulvene derivatives
• Authors of publication: Cappelli, Andrea; Paolino, Marco; Grisci, Giorgio; Giuliani, Germano; Donati, Alessandro; Mendichi, Raniero; Boccia, Antonella Caterina; Botta, Chiara; Mróz, Wojciech; Samperi, Filippo; Scamporrino, Andrea; Giorgi, Gianluca; Vomero, Salvatore
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 19
• Pages of publication: 9611
• a: 15.7773 ± 0.0006 Å
• b: 11.5001 ± 0.0004 Å
• c: 20.4105 ± 0.0008 Å
• α: 90°
• β: 90.792 ± 0.003°
• γ: 90°
• Cell volume: 3702.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No