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Information card for entry 4029628
Preview
| Coordinates | 4029628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H45 N10 O11 |
|---|---|
| Calculated formula | C37 H45 N10 O11 |
| Title of publication | α,ε-Hybrid Foldamers with 1,2,3-Triazole Rings: Order versus Disorder. |
| Authors of publication | Milli, Lorenzo; Larocca, Michele; Tedesco, Mattia; Castellucci, Nicola; Ghibaudi, Elena; Cornia, Andrea; Calvaresi, Matteo; Zerbetto, Francesco; Tomasini, Claudia |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 5958 - 5969 |
| a | 11.3992 ± 0.0007 Å |
| b | 9.8228 ± 0.0004 Å |
| c | 19.0001 ± 0.0012 Å |
| α | 90° |
| β | 94.297 ± 0.002° |
| γ | 90° |
| Cell volume | 2121.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0801 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1356 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029628.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029628.cif |
| 119179 | 2014-07-05 | cif/ Updating files of 4029627, 4029628 Original log message: Adding full bibliography for 4029627--4029628.cif. |
4029628.cif |
| 117946 | 2014-06-22 | cif/ Adding structures of 4029628 via cif-deposit CGI script. |
4029628.cif |
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Users of the data should acknowledge the original authors of the
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