Information card for entry 2013156

Structure parameters

• Common name: Arsenic phthalocyanine‒arsenic iodide'
• Chemical name: Bis{[phthalocyaninato(2-)]arsenic(III)} tetradecaiodotetraarsenic(III)
• Formula: C64 H32 As6 I14 N16
• Calculated formula: C64 H32 As6 I14 N16
• SMILES: I[As]1(I)(I)[I][As](I)(I)([I]1)I.I[As](I)I.[n]12c3N=c4n5[As]61[n]1c(=Nc7n6c(N=c2c2c3cccc2)c2ccccc72)c2ccccc2c1N=c5c1ccccc41.I[As](I)I.[n]12c3N=c4n5[As]61[n]1c(=Nc7n6c(N=c2c2c3cccc2)c2ccccc72)c2ccccc2c1N=c5c1ccccc41
• Title of publication: Bis{[phthalocyaninato(2‒)]arsenic(III)} tetradecaiodotetraarsenic(III)
• Authors of publication: Janczak, Jan; Kubiak, Ryszard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m70 - m72
• a: 12.081 ± 0.002 Å
• b: 12.6 ± 0.002 Å
• c: 13.95 ± 0.003 Å
• α: 82.32 ± 0.03°
• β: 71.63 ± 0.03°
• γ: 83.05 ± 0.03°
• Cell volume: 1990.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes