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Information card for entry 4323746
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Coordinates | 4323746.cif |
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Original paper (by DOI) | HTML |
Common name | Zn(II)HEtTPP(pyr) |
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Chemical name | (Pyridine)(2,3,7,8,12,13-Hexaethyl-5,10,15,20- tetraphenylporphyrinato)zinc(II) |
Formula | C63 H61 Cl4 N5 Zn |
Calculated formula | C63 H61 Cl4 N5 Zn |
SMILES | [Zn]123([n]4ccccc4)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(c5CC)CC)c1ccccc1)c(CC)c2CC)c1ccccc1)c(CC)c3CC)c1ccccc1)cc6)c1ccccc1.C(Cl)Cl.C(Cl)Cl |
Title of publication | Synthesis and Structural Characterization of Nonplanar Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of β-Ethyl Substitution |
Authors of publication | Mathias O. Senge; Werner W. Kalisch |
Journal of publication | Inorganic Chemistry |
Year of publication | 1997 |
Journal volume | 36 |
Pages of publication | 6103 - 6116 |
a | 17.284 ± 0.005 Å |
b | 21.509 ± 0.006 Å |
c | 16.118 ± 0.004 Å |
α | 90° |
β | 111.55 ± 0.02° |
γ | 90° |
Cell volume | 5573 ± 3 Å3 |
Cell temperature | 126 ± 2 K |
Ambient diffraction temperature | 126 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0454 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for all reflections | 0.0955 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Goodness-of-fit parameter for all reflections | 1.02 |
Goodness-of-fit parameter for significantly intense reflections | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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