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Information card for entry 4084579
Preview
Coordinates | 4084579.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H40 Br Cl2 N3 O2.5 Pd |
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Calculated formula | C35 H38 Br Cl2 N3 O2.5 Pd |
SMILES | [Pd]1(C(=Nc2c(cccc2C)C)c2c(c3c(CC[NH2]1)cc(c(c3)OC)OC)cccc2)(Br)C#[N]c1c(cccc1C)C.C(Cl)Cl.O |
Title of publication | Insertion Reactions on Carbopalladated Benzyne: From Eight- to Nine- and Ten-Membered Palladacycles. Applications to the Synthesis of N-Heterocycles |
Authors of publication | Oliva-Madrid, María-José; García-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 22 |
Pages of publication | 6420 |
a | 14.582 ± 0.009 Å |
b | 27.583 ± 0.017 Å |
c | 35.38 ± 0.02 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 14230 ± 15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0718 |
Residual factor for significantly intense reflections | 0.0532 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1419 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
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/4084579.html
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