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Information card for entry 7212790
Preview
| Coordinates | 7212790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212790.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7212790.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212790.cif |
| 93279 | 2014-01-12 | cif/ Adding structures of 7212788, 7212789, 7212790 via cif-deposit CGI script. |
7212790.cif |
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Users of the data should acknowledge the original authors of the
structural data.