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Information card for entry 4064062
Preview
Coordinates | 4064062.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H36 F3 I N4 O4 Pd S |
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Calculated formula | C36 H36 F3 I N4 O4 Pd S |
SMILES | [Pd](=C(Nc1c(cccc1C)C)c1c(CC(=O)N)cccc1)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles |
Authors of publication | Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 5 |
Pages of publication | 1079 |
a | 8.3013 ± 0.0003 Å |
b | 14.7697 ± 0.0004 Å |
c | 16.4066 ± 0.0004 Å |
α | 87.25 ± 0.003° |
β | 75.566 ± 0.004° |
γ | 76.134 ± 0.004° |
Cell volume | 1891.16 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0392 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0708 |
Weighted residual factors for all reflections included in the refinement | 0.0728 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/4064062.html
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Users of the data should acknowledge the original authors of the
structural data.