Information card for entry 7234660

Structure parameters

• Formula: C27 H24 N2 O3
• Calculated formula: C27 H24 N2 O3
• SMILES: C1(=O)C(=O)C(=C([O-])/C1=C\C1C(c2c(cccc2)[NH+]=1)(C)C)/C=C1/C(c2c(cccc2)N1)(C)C
• Title of publication: Croconaines as molecular materials for organic electronics: synthesis, solid state structure and use in transistor devices
• Authors of publication: A. Punzi; M. A. M. Capozzi; V. Fino; C. Carlucci; M. Suriano; E. Mesto; E. Schingaro; E. Orgiu; S. Bonacchi; T. Leydecker; P. Samori; R. Musio; G. M. Farinola
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3138 - 3142
• a: 11.0823 ± 0.0003 Å
• b: 14.6505 ± 0.0005 Å
• c: 18.1033 ± 0.0006 Å
• α: 66.188 ± 0.002°
• β: 81.891 ± 0.002°
• γ: 72.294 ± 0.002°
• Cell volume: 2561.12 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1105
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections: 0.1601
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No