Information card for entry 7226894

Structure parameters

• Formula: C28 H29 N O8 S
• Calculated formula: C28 H29 N O8 S
• SMILES: O1COc2c1cc1c(c2)CC[n+]2c1cc1ccc(OC)c(OC)c1c2.S(=O)(=O)([O-])c1ccc(cc1)C.CO
• Title of publication: A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.
• Authors of publication: Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 29999 - 30008
• a: 7.1974 ± 0.0005 Å
• b: 12.5766 ± 0.001 Å
• c: 14.1544 ± 0.0011 Å
• α: 78.981 ± 0.005°
• β: 87.111 ± 0.005°
• γ: 83.558 ± 0.005°
• Cell volume: 1249.13 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No