Information card for entry 7112565

Structure parameters

• Formula: C30 H30 N4 O6
• Calculated formula: C30 H30 N4 O6
• SMILES: O(c1cc(c(cc1Oc1ccc(NC(=O)OC(C)(C)C)cc1)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: 10.0348 ± 0.0005 Å
• b: 12.0728 ± 0.0006 Å
• c: 13.3158 ± 0.001 Å
• α: 110.46 ± 0.005°
• β: 102.622 ± 0.004°
• γ: 101.132 ± 0.004°
• Cell volume: 1409.38 ± 0.16 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.044
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No