Information card for entry 7233839

Structure parameters

• Chemical name: Ethyl 3-(4-bromophenyl)-6-methoxy-1-oxo-1H-indene- 2-carboxylate
• Formula: C19 H15 Br O4
• Calculated formula: C19 H15 Br O4
• SMILES: C1(=C(C(=O)c2cc(ccc12)OC)C(=O)OCC)c1ccc(Br)cc1
• Title of publication: Highly emissive supramolecular assemblies based on pi-stacked polybenzofulvene hosts and a benzothiadiazole guest
• Authors of publication: Andrea Cappelli; Francesca Villafiorita-Monteleone; Giorgio Grisci; Marco Paolino; Vincenzo Razzano; Giuseppe Fabio; Germano Giuliani; Alessandro Donati; Raniero Mendichi; Antonella Caterina Boccia; Mariacecilia Pasini; Chiara Botta
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 7897 - 7905
• a: 8.835 ± 0.0004 Å
• b: 8.8813 ± 0.0005 Å
• c: 11.3291 ± 0.0006 Å
• α: 109.556 ± 0.005°
• β: 92.68 ± 0.004°
• γ: 93.696 ± 0.004°
• Cell volume: 833.72 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No