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Information card for entry 2017491
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Coordinates | 2017491.cif |
---|---|
Structure factors | 2017491.hkl |
Original IUCr paper | HTML |
Chemical name | (1<i>R</i>,2<i>R</i>,3<i>S</i>,5<i>S</i>,8<i>S</i>)-3-hydroxy-8-methyl-8- azoniabicyclo[3.2.1]octane-2-carboxylate tetrachloridoaurate(III) |
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Formula | C9 H16 Au Cl4 N O3 |
Calculated formula | C9 H16 Au Cl4 N O3 |
SMILES | [Au](Cl)(Cl)(Cl)[Cl-].O=C(O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C |
Title of publication | The hydrated and anhydrous gold(III) tetrachloride salts of <small>L</small>-ecgonine, an important forensic toxicology marker for cocaine |
Authors of publication | Wood, Matthew R.; Thompson, Hugh W.; Brettell, Thomas A.; Lalancette, Roger A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 1 |
Pages of publication | m4 - m8 |
a | 10.0276 ± 0.0001 Å |
b | 15.7339 ± 0.0002 Å |
c | 18.6416 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2941.15 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.019 |
Residual factor for significantly intense reflections | 0.018 |
Weighted residual factors for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.047 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2017491.html
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