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Information card for entry 4086968
Preview
Coordinates | 4086968.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H25 Br2 Cl2 N3 O Pd |
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Calculated formula | C21 H25 Br2 Cl2 N3 O Pd |
SMILES | [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1Oc2c(N1)cccc2.C(Cl)Cl |
Title of publication | Donor Strength Determination of Benzoxazolin-2-ylidene, Benzobisoxazolin-2-ylidene, and Their Isocyanide Precursors by 13C NMR Spectroscopy of Their PdII and AuI Complexes |
Authors of publication | Meier, Martin; Tan, Tristan Tsai Yuan; Hahn, F. Ekkehardt; Huynh, Han Vinh |
Journal of publication | Organometallics |
Year of publication | 2017 |
Journal volume | 36 |
Journal issue | 2 |
Pages of publication | 275 |
a | 9.0934 ± 0.0013 Å |
b | 9.9794 ± 0.0015 Å |
c | 14.098 ± 0.002 Å |
α | 81.042 ± 0.005° |
β | 78.122 ± 0.004° |
γ | 81.507 ± 0.005° |
Cell volume | 1227.8 ± 0.3 Å3 |
Cell temperature | 99 ± 2 K |
Ambient diffraction temperature | 99 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0272 |
Residual factor for significantly intense reflections | 0.0223 |
Weighted residual factors for significantly intense reflections | 0.0561 |
Weighted residual factors for all reflections included in the refinement | 0.058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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/4086968.html
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