Information card for entry 7212790

Structure parameters

• Common name: Cholic acid-melamine co-crystal hemihydrate
• Formula: C27 H47 N6 O5.5
• Calculated formula: C27 H47 N6 O5.5
• SMILES: O.C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O.n1c(N)nc(N)nc1N
• Title of publication: Supramolecular architectures formed by co-crystallization of bile acids and melamine
• Authors of publication: Ikonen, Satu; Nonappa,; Kolehmainen, Erkki
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4304
• a: 19.7152 ± 0.0007 Å
• b: 7.7592 ± 0.0003 Å
• c: 20.4722 ± 0.0007 Å
• α: 90°
• β: 115.078 ± 0.002°
• γ: 90°
• Cell volume: 2836.5 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No