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Information card for entry 7215465
Preview
| Coordinates | 7215465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H56 Cl3 N3 O4 |
|---|---|
| Calculated formula | C37 H56 Cl3 N3 O4 |
| SMILES | [C@@H]1(CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)OC(=O)NCCNc1ccc(cc1)N(=O)=O.C(Cl)(Cl)Cl |
| Title of publication | Self-assembly patterns of steroid-based all-organic ferroelectrics: valuable insights from the single-crystals derived from an organogel and solution |
| Authors of publication | Asthana, Deepak; Keshri, Sudhir K.; Hundal, Geeta; Sharma, Gyaneswar; Mukhopadhyay, Pritam |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 4861 |
| a | 13.262 ± 0.003 Å |
| b | 13.508 ± 0.002 Å |
| c | 24.549 ± 0.004 Å |
| α | 76.154 ± 0.008° |
| β | 86.364 ± 0.009° |
| γ | 63.763 ± 0.008° |
| Cell volume | 3825.5 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0975 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| 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. |
7215465.cif |
| 180485 | 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 7/21/54. |
7215465.cif |
| 116158 | 2014-06-07 | cif/ Updating files of 7215465, 7215466 Original log message: Adding full bibliography for 7215465--7215466.cif. |
7215465.cif |
| 112056 | 2014-04-29 | cif/ Adding structures of 7215465, 7215466 via cif-deposit CGI script. |
7215465.cif |
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