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Information card for entry 4313682
Preview
Coordinates | 4313682.cif |
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Original paper (by DOI) | HTML |
Common name | zriconinum diphthalocyanine |
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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 Å3 |
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 |
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