Information card for entry 2014689

Structure parameters

• Chemical name: Strychninium hydrogen sulphate (VI) dihydrate
• Formula: C21 H28 N2 O8 S
• Calculated formula: C21 H28 N2 O8 S
• SMILES: O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.S(=O)(=O)(O)[O-].O.O
• Title of publication: Similar environments for the ClO~4~^{-^}, HSO~4~^{-^} and H~2~PO~4~^{-^} anions offered by strychnine self-assemblies
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o161 - o164
• a: 7.7884 ± 0.0008 Å
• b: 7.6686 ± 0.0008 Å
• c: 17.578 ± 0.0018 Å
• α: 90°
• β: 100.388 ± 0.007°
• γ: 90°
• Cell volume: 1032.66 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes