Information card for entry 7112563

Structure parameters

• Formula: C19 H17 N3 O3
• Calculated formula: C19 H17 N3 O3
• SMILES: O(c1c(c(ccc1)C#N)C#N)c1ccc(NC(=O)OC(C)(C)C)cc1
• Title of publication: Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.
• Authors of publication: Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 179 - 194
• a: 16.266 ± 0.004 Å
• b: 11.114 ± 0.003 Å
• c: 9.8401 ± 0.0016 Å
• α: 90°
• β: 101.629 ± 0.013°
• γ: 90°
• Cell volume: 1742.4 ± 0.7 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.074
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No