Information card for entry 2200923

Structure parameters

• Common name: Triiodide phthalocyaninato(2-) arsenic(III)
• Formula: C32 H16 As I3 N8
• Calculated formula: C32 H16 As I3 N8
• SMILES: I[I-]I.[As]123[N]4C5=NC6=[N]1C(=NC1=[N]2C(=NC2=[N]3C(=NC=4c3c5cccc3)c3ccccc23)c2ccccc12)c1ccccc61
• Title of publication: [Phthalocyaninato(2‒)]arsenic(III) triiodide
• Authors of publication: Jan Janczak; Ynara Marina Idemori
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m36 - m38
• a: 8.652 ± 0.002 Å
• b: 17.558 ± 0.004 Å
• c: 19.668 ± 0.004 Å
• α: 90°
• β: 95.42 ± 0.03°
• γ: 90°
• Cell volume: 2974.4 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes