Information card for entry 7212788

Structure parameters

• Common name: Co-crystal of lithocholic acid and lithocholic acid-melamine salt
• Formula: C51 H86 N6 O6
• Calculated formula: C51 H86 N6 O6
• SMILES: C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)[O-])C)O.C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O.c1([nH+]c(nc(n1)N)N)N
• 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: 20.364 ± 0.0005 Å
• b: 7.789 ± 0.0002 Å
• c: 31.103 ± 0.0007 Å
• α: 90°
• β: 91.8689 ± 0.0014°
• γ: 90°
• Cell volume: 4930.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No