Information card for entry 7220156

Structure parameters

• Common name: NO2PhO-AlPc
• Chemical name: (nitro phenoxy)(phthalocyaninato)aluminum
• Formula: C38 H20 Al N9 O3
• Calculated formula: C38 H20 Al N9 O3
• SMILES: [Al]123(Oc4ccc(N(=O)=O)cc4)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: Axially Phenoxylated Aluminum Phthalocyanines and Their Application in Organic Photovoltaic Cells.
• Authors of publication: Raboui, Hasan; AL-Amr, Mohammad; Abdelrahman, Ahmed; Bender, Timothy Paul
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.4623 ± 0.0006 Å
• b: 20.862 ± 0.0011 Å
• c: 11.6002 ± 0.0006 Å
• α: 90°
• β: 99.518 ± 0.002°
• γ: 90°
• Cell volume: 2974.4 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• 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: 0.1093
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No