Information card for entry 1558173

Structure parameters

• Common name: Thallium(III) Bicyclic Phthalocyanine
• Formula: C48 H24 N13 Tl
• Calculated formula: C48 N13 Tl
• SMILES: [Tl]12345n6c7=NC8c9c(C%10(N=c%11n2c(=NC2=[N]1C(N=c6c1c7cccc1)(N=c1n4c(=Nc4[n]5c(=N%10)c5c4cccc5)c4c1cccc4)c1ccccc21)c1ccccc%111)[N]3=8)cccc9
• Title of publication: Synthesis and Crystal Structure of Thallium(III) Bicyclic Phthalocyanine
• Authors of publication: Janczak, Jan; Kubiak, Ryszard
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 871 - 877
• a: 11.677 ± 0.002 Å
• b: 12.391 ± 0.003 Å
• c: 16.047 ± 0.003 Å
• α: 75.65 ± 0.03°
• β: 86.44 ± 0.03°
• γ: 65.33 ± 0.03°
• Cell volume: 2041.8 ± 0.9 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No