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Information card for entry 4112411
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Coordinates | 4112411.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Chloronickel(II) 6,11,16,21-tetraphenyl-m-benziporphyrin chloroform trisolvate |
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Formula | C49 H33 Cl10 N3 Ni |
Calculated formula | C49 H33 Cl10 N3 Ni |
SMILES | [Ni]12(Cl)[n]3c4=C(c5cccc(C(=c6ccc(C(=c7ccc(=C(c3cc4)c3ccccc3)n17)c1ccccc1)[n]26)c1ccccc1)c5)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl |
Title of publication | Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal-Arene Interactions |
Authors of publication | Marcin Stępień; Lechosław Latos-Grażyński; Ludmiła Szterenberg; Jarosław Panek; Zdzisław Latajka |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 4566 - 4580 |
a | 10.2718 ± 0.0007 Å |
b | 12.3465 ± 0.001 Å |
c | 20.0001 ± 0.0013 Å |
α | 107.586 ± 0.007° |
β | 96.073 ± 0.006° |
γ | 101.455 ± 0.007° |
Cell volume | 2332.1 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0931 |
Residual factor for significantly intense reflections | 0.0538 |
Weighted residual factors for significantly intense reflections | 0.1057 |
Weighted residual factors for all reflections included in the refinement | 0.1212 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.