Information card for entry 7234011

Structure parameters

• Formula: C12 H12 F2 N4
• Calculated formula: C12 H12 F2 N4
• SMILES: Fc1c(N(C)C)c(N(C)C)c(F)c(c1C#N)C#N
• Title of publication: Synthesis and photophysical characterization of dimethylamine-derived Zn(ii)phthalocyanines: exploring their potential as selective chemosensors for trinitrophenol
• Authors of publication: N. Venkatramaiah; Deisy M. G. C. Rocha; P. Srikanth; Filipe A. Almeida Paz; Joao P. C. Tome
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 1056 - 1067
• a: 6.7161 ± 0.0018 Å
• b: 16.551 ± 0.005 Å
• c: 11.136 ± 0.003 Å
• α: 90°
• β: 92.593 ± 0.01°
• γ: 90°
• Cell volume: 1236.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No