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Information card for entry 4131297
Preview
Coordinates | 4131297.cif |
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Original paper (by DOI) | HTML |
Formula | C45 H60 N O4 P Pd |
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Calculated formula | C45 H60 N O4 P Pd |
SMILES | [Pd]12([P](c3c(c(OC)ccc3OC)[c]32c(cc(cc3C(C)C)C(C)C)C(C)C)(C2CCCCC2)C2CCCCC2)[cH]2cc(N(=O)=O)c3ccccc3[cH]12 |
Title of publication | The Suzuki-Miyaura Coupling of Nitroarenes. |
Authors of publication | Yadav, M. Ramu; Nagaoka, Masahiro; Kashihara, Myuto; Zhong, Rong-Lin; Miyazaki, Takanori; Sakaki, Shigeyoshi; Nakao, Yoshiaki |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 28 |
Pages of publication | 9423 - 9426 |
a | 16.218 ± 0.0008 Å |
b | 20.5475 ± 0.0009 Å |
c | 24.1827 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8058.6 ± 0.6 Å3 |
Cell temperature | 143 ± 2 K |
Ambient diffraction temperature | 143 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0401 |
Residual factor for significantly intense reflections | 0.0348 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Weighted residual factors for all reflections included in the refinement | 0.0876 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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