Information card for entry 7112566

Structure parameters

• Formula: C30.4 H18.8 Cl4.8 N4 O2
• Calculated formula: C29 H16 Cl2 N4 O2
• SMILES: O(c1c(c(ccc1)C#N)C#N)c1ccccc1c1ccccc1Oc1c(c(ccc1)C#N)C#N.C(Cl)Cl
• 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: 8.9371 ± 0.0004 Å
• b: 10.3208 ± 0.0005 Å
• c: 16.1899 ± 0.0007 Å
• α: 77.863 ± 0.002°
• β: 81.983 ± 0.002°
• γ: 78.622 ± 0.002°
• Cell volume: 1423.75 ± 0.11 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No