Information card for entry 7156377

Structure parameters

• Formula: C66 H76 Cl12 N10
• Calculated formula: C66 H76 Cl12.002 N10
• 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: 11.7078 ± 0.0004 Å
• b: 23.2759 ± 0.0007 Å
• c: 12.9884 ± 0.0005 Å
• α: 90°
• β: 90.62 ± 0.003°
• γ: 90°
• Cell volume: 3539.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No