Information card for entry 4316575

Structure parameters

• Formula: C64 H16 Cu F64 N8 O4
• Calculated formula: C64 H16 Cu F64 N8 O4
• Title of publication: Synthesis, X-ray Structure, Magnetic Resonance, and DFT Analysis of a Soluble Copper(II) Phthalocyanine Lacking C-H Bonds
• Authors of publication: Hans Moons; Łukasz Łapok; Andrei Loas; Sabine Van Doorslaer; Sergiu M. Gorun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8779 - 8789
• a: 12.119 ± 0.004 Å
• b: 21.056 ± 0.008 Å
• c: 30.12 ± 0.011 Å
• α: 90°
• β: 92.85 ± 0.008°
• γ: 90°
• Cell volume: 7676 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No