Information card for entry 2017490

Structure parameters

• Chemical name: Hydronium tetrakis[(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] pentakis[tetrachloridoaurate(III)] hexahydrate
• Formula: C36 H79 Au5 Cl20 N4 O19
• Calculated formula: C36 H59 Au5 Cl20 N4 O19
• SMILES: [Au](Cl)(Cl)(Cl)[Cl-].OC(=O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C.[Au](Cl)(Cl)(Cl)[Cl-].OC(=O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C.[Au](Cl)(Cl)(Cl)[Cl-].OC(=O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C.[Au](Cl)(Cl)(Cl)[Cl-].O=C(O)[C@@H]1[C@@H]2[NH+]([C@H](C[C@@H]1O)CC2)C.[Au](Cl)(Cl)(Cl)[Cl-].[OH3+].O.O.O.O.O.O
• 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: 9.2153 ± 0.0016 Å
• b: 15.299 ± 0.003 Å
• c: 51.544 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7267 ± 2 ų
• 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: 0.041
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.099
• 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