Information card for entry 4517548

Structure parameters

• Formula: C44 H40 Cl2 N2 O12
• Calculated formula: C44 H40 Cl2 N2 O12
• SMILES: c1(c(ccc2c1c[n+]1c(c2)c2c(CC1)cc1c(c2)OCO1)OC)OC.C1c2c(c3cc4ccc(c(c4c[n+]3C1)OC)OC)cc1c(c2)OCO1.C(=O)(/C=C/C(=O)O)O.[Cl-].[Cl-]
• Title of publication: Solubility and Stability Advantages of a New Cocrystal of Berberine Chloride with Fumaric Acid.
• Authors of publication: Yang, Dezhi; Cao, Junzi; Jiao, Lingtai; Yang, Shiying; Zhang, Li; Lu, Yang; Du, Guanhua
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 8283 - 8292
• a: 7.589 ± 0.003 Å
• b: 14.368 ± 0.004 Å
• c: 18.561 ± 0.005 Å
• α: 72.261 ± 0.01°
• β: 85.4 ± 0.03°
• γ: 88.99 ± 0.03°
• Cell volume: 1921.4 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.088
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No