Information card for entry 7156379

Structure parameters

• Formula: C60 H70 N12 O Zn
• Calculated formula: C60 H70 N12 O Zn
• Title of publication: An experimental and computational study on isomerically pure, soluble azaphthalocyanines and their complexes and boron azasubphthalocyanines of a varying number of aza units.
• Authors of publication: Liebold, Martin; Sharikow, Eugen; Seikel, Elisabeth; Trombach, Lukas; Harms, Klaus; Zimcik, Petr; Novakova, Veronika; Tonner, Ralf; Sundermeyer, Jörg
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 6586 - 6599
• a: 6.0419 ± 0.0005 Å
• b: 16.2175 ± 0.0013 Å
• c: 31.008 ± 0.002 Å
• α: 90°
• β: 95.305 ± 0.003°
• γ: 90°
• Cell volume: 3025.3 ± 0.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No