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Information card for entry 4023987
Preview
Coordinates | 4023987.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,15-Diallyl-10,20-ditolylporphyrin |
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Formula | C40 H34 N4 |
Calculated formula | C40 H34 N4 |
SMILES | c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)CC=C)[nH]4)c1ccc(cc1)C)CC=C)[nH]3)c1ccc(cc1)C |
Title of publication | Conversion of Ni(II)-Allylporphyrins to α,β-Unsaturated Formylporphyrins via a Nickel-Promoted Reaction |
Authors of publication | Sabine Horn; Natalia N. Sergeeva; Mathias O. Senge |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 5414 - 5417 |
a | 8.3762 ± 0.0011 Å |
b | 8.4699 ± 0.0011 Å |
c | 10.7986 ± 0.0014 Å |
α | 72.614 ± 0.002° |
β | 88.855 ± 0.003° |
γ | 87.956 ± 0.003° |
Cell volume | 730.61 ± 0.16 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0839 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1098 |
Weighted residual factors for all reflections included in the refinement | 0.1232 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4023987.html
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