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Information card for entry 4027506
Preview
Coordinates | 4027506.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H17 N2 O3.5 Pd S2 |
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Calculated formula | C16 H14 N2 O3.5 Pd S2 |
SMILES | [Pd]12(c3c(c4[n]1c(sc4)C)cccc3c1[n]2c(sc1)C)OC(=O)C.O.O |
Title of publication | Suzuki-Miyaura Coupling of Aryl Iodides, Bromides, and Chlorides Catalyzed by Bis(thiazole) Pincer Palladium Complexes |
Authors of publication | Qun-Li Luo; Jian-Ping Tan; Zhi-Fu Li; Wen-Hui Nan; Dong-Rong Xiao |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8332 - 8337 |
a | 23.163 ± 0.005 Å |
b | 6.9651 ± 0.0014 Å |
c | 23.617 ± 0.005 Å |
α | 90° |
β | 118.15 ± 0.03° |
γ | 90° |
Cell volume | 3359.5 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.2588 |
Residual factor for significantly intense reflections | 0.0796 |
Weighted residual factors for significantly intense reflections | 0.1347 |
Weighted residual factors for all reflections included in the refinement | 0.1783 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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