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Information card for entry 4070118
Preview
Coordinates | 4070118.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H39 I N4 Pd |
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Calculated formula | C41 H39 I N4 Pd |
SMILES | [Pd](C(=Nc1c(cccc1C)C)c1c(/N=C/c2ccc(cc2)C)cccc1)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C |
Title of publication | Synthesis of 1,2-Dihydroquinazolinium-4-yl Palladium Complexes through a Cyclization Reaction |
Authors of publication | Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 20 |
Pages of publication | 5915 |
a | 11.6645 ± 0.0006 Å |
b | 14.0506 ± 0.0007 Å |
c | 22.5871 ± 0.0012 Å |
α | 90° |
β | 102.704 ± 0.002° |
γ | 90° |
Cell volume | 3611.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0477 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for significantly intense reflections | 0.0824 |
Weighted residual factors for all reflections included in the refinement | 0.0851 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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