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Information card for entry 7014898
Preview
Coordinates | 7014898.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H10 Cl2 N2 O2 Zn |
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Calculated formula | C14 H10 Cl2 N2 O2 Zn |
SMILES | [Zn](Cl)(Cl)([n]1c2ccccc2oc1)[n]1c2ccccc2oc1 |
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 | 15.4874 ± 0.0004 Å |
b | 7.0384 ± 0.0002 Å |
c | 13.2612 ± 0.0005 Å |
α | 90° |
β | 90.997 ± 0.002° |
γ | 90° |
Cell volume | 1445.34 ± 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 | 0.0569 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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