Information card for entry 7110047

Structure parameters

• Formula: C42 H44 I4 N10 O2
• Calculated formula: C42 H44 I4 N10 O2
• SMILES: [I-].[I-].[I-].[I-].O(c1cc(c(cc1Oc1c(cc(cc1Cn1cc[n+](c1)C)C)Cn1cc[n+](c1)C)C#N)C#N)c1c(cc(cc1Cn1cc[n+](c1)C)C)Cn1cc[n+](c1)C
• Title of publication: Water-soluble non-aggregating zinc phthalocyanine and in vitro studies for photodynamic therapy
• Authors of publication: Saad Makhseed; Miloslav Machacek; Waleed Alfadly; Ahmad Tuhl; Mickey Vinodh; Tomas Simunek; Veronika Novakova; Pavel Kubat; Emil Rudolf; Petr Zimcik
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11149
• a: 13.31 ± 0.0007 Å
• b: 15.3725 ± 0.0007 Å
• c: 23.689 ± 0.0017 Å
• α: 90°
• β: 90.067 ± 0.007°
• γ: 90°
• Cell volume: 4847 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No