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Information card for entry 1531039
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| Coordinates | 1531039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | NR443-B |
|---|---|
| Formula | C70.45 H104.45 Cl13.38 N8 O12.05 |
| Calculated formula | C70.4595 H104.46 Cl13.3785 N8 O12.053 |
| Title of publication | Self-assembling α,γ-cyclic peptides that generate cavities with tunable properties |
| Authors of publication | Rodríguez-Vázquez, Nuria; García-Fandiño, Rebeca; Amorín, Manuel; Granja, Juan R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 183 |
| a | 14.3767 ± 0.0009 Å |
| b | 24.3477 ± 0.0016 Å |
| c | 24.5528 ± 0.0014 Å |
| α | 90.131 ± 0.002° |
| β | 93.427 ± 0.003° |
| γ | 91.09 ± 0.003° |
| Cell volume | 8577.5 ± 0.9 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 | 0.1402 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1987 |
| Weighted residual factors for all reflections included in the refinement | 0.2339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 175932 (current) | 2016-02-05 | cif/ Updating files of 1531039 Original log message: Adding full bibliography for 1531039.cif. |
1531039.cif |
| 156308 | 2015-09-15 | cif/ Adding structures of 1531039 via cif-deposit CGI script. |
1531039.cif |
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Users of the data should acknowledge the original authors of the
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