Information card for entry 4120462

Structure parameters

• Formula: C84 H56 Cl3 N9 O S8 Zn
• Calculated formula: C84 H56 Cl3 N9 O S8 Zn
• Title of publication: Design, Synthesis, and Properties of Phthalocyanine Complexes with Main-Group Elements Showing Main Absorption and Fluorescence beyond 1000 nm.
• Authors of publication: Furuyama, Taniyuki; Satoh, Koh; Kushiya, Tomofumi; Kobayashi, Nagao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 765 - 776
• a: 26.58 ± 0.04 Å
• b: 10.488 ± 0.017 Å
• c: 32.51 ± 0.05 Å
• α: 90°
• β: 110.51 ± 0.03°
• γ: 90°
• Cell volume: 8488 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No