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Information card for entry 7014901
Preview
Coordinates | 7014901.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H14 Cl2 N2 O2 Pd |
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Calculated formula | C16 H14 Cl2 N2 O2 Pd |
SMILES | c1cccc2c1[n]([Pd]([n]1c3ccccc3oc1C)(Cl)Cl)c(C)o2 |
Title of publication | Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides. |
Authors of publication | Jones, Roderick C.; Chojnacka, Maja W.; Quail, J. Wilson; Gardiner, Michael G.; Decken, Andreas; Yates, Brian F.; Gossage, Robert A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 7 |
Pages of publication | 1594 - 1600 |
a | 9.5706 ± 0.0005 Å |
b | 6.5091 ± 0.0004 Å |
c | 14.8273 ± 0.0008 Å |
α | 90° |
β | 118.1 ± 0.003° |
γ | 90° |
Cell volume | 814.8 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0448 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.0727 |
Weighted residual factors for all reflections included in the refinement | 0.0788 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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