Information card for entry 4313682

Structure parameters

• Common name: zriconinum diphthalocyanine
• Chemical name: Zirconium diphthalocyanine triiodide diiodine
• Formula: C64 H32 I5 N16 Zr
• Calculated formula: C64 H32 I5 N16 Zr
• SMILES: c12=Nc3c4ccccc4c4=Nc5n6[Zr]789%10(n2c(=Nc2[n]7c(=Nc6c6c5cccc6)c5c2cccc5)c2c1cccc2)(n1c2=Nc5[n]8c(=Nc6n9c(N=c7[n]%10c(N=c1c1ccccc21)c1ccccc71)c1c6cccc1)c1c5cccc1)[n]34.[I-](I)I.II
• Title of publication: Synthesis, Structural Investigation, and Solid-State Properties of Iodine-Doped Zirconium Diphthalocyanine, [ZrPc2]I3.I2
• Authors of publication: Jan Janczak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3549 - 3558
• a: 6.735 ± 0.001 Å
• b: 25.023 ± 0.005 Å
• c: 17.44 ± 0.003 Å
• α: 90°
• β: 99.43 ± 0.03°
• γ: 90°
• Cell volume: 2899.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No