Information card for entry 7233838

Structure parameters

• Chemical name: Ethyl 3-(4-bromophenyl)-6-methoxy-1H-indene- 2-carboxylate
• Formula: C19 H17 Br O3
• Calculated formula: C19 H17 Br O3
• SMILES: C1C(=C(c2ccc(cc12)OC)c1ccc(Br)cc1)C(=O)OCC
• 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: 11.4719 ± 0.0005 Å
• b: 16.3375 ± 0.0005 Å
• c: 9.0945 ± 0.0004 Å
• α: 90°
• β: 101.461 ± 0.005°
• γ: 90°
• Cell volume: 1670.52 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.655
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No