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Information card for entry 4505304
Preview
| Coordinates | 4505304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C86 H116 O14 |
|---|---|
| Calculated formula | C86 H116 O14 |
| Title of publication | Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths |
| Authors of publication | Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 263 |
| a | 12.3553 ± 0.0008 Å |
| b | 15.0734 ± 0.0009 Å |
| c | 10.2995 ± 0.0008 Å |
| α | 98.553 ± 0.002° |
| β | 99.218 ± 0.003° |
| γ | 88.287 ± 0.003° |
| Cell volume | 1872.3 ± 0.2 Å3 |
| Cell temperature | 198.2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.1686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.246 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505304.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505304.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505304.cif |
| 51381 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505301, 4505302, 4505303, 4505304, 4505305, 4505306 via cif-deposit CGI script. |
4505304.cif |
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Users of the data should acknowledge the original authors of the
structural data.