Information card for entry 2003567

Structure parameters

• Common name: Bis(berberine) sulphate heptadydrate
• Formula: C40 H50 N2 O19 S
• Calculated formula: C40 H50 N2 O19 S
• SMILES: C1Oc2c(cc3c(c2)c2[n+](CC3)cc3c(c2)ccc(OC)c3OC)O1.[n+]12c(c3c(cc4OCOc4c3)CC1)cc1c(c2)c(OC)c(OC)cc1.O=S(=O)([O-])[O-].O.O.O.O.O.O.O
• Title of publication: Five Salts of Berberine
• Authors of publication: Kariuki, B. M.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1234 - 1240
• a: 23.198 ± 0.03 Å
• b: 6.918 ± 0.01 Å
• c: 24.963 ± 0.03 Å
• α: 90°
• β: 96.65 ± 0.09°
• γ: 90°
• Cell volume: 3979 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2867
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.2046
• Weighted residual factors for significantly intense reflections: 0.1649
• Goodness-of-fit parameter for all reflections: 0.732
• Goodness-of-fit parameter for significantly intense reflections: 1.321
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No