Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103172
Preview
| Coordinates | 4103172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H94 Br N7 O12 |
|---|---|
| Calculated formula | C62 H94 Br N7 O12 |
| Title of publication | Crystallographic Characterization of 12-Helical Secondary Structure in β-Peptides Containing Side Chain Groups |
| Authors of publication | Soo Hyuk Choi; Ilia A. Guzei; Lara C. Spencer; Samuel H. Gellman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13879 - 13885 |
| a | 9.4582 ± 0.0001 Å |
| b | 15.6589 ± 0.0003 Å |
| c | 23.444 ± 0.0004 Å |
| α | 105.277 ± 0.001° |
| β | 97.885 ± 0.001° |
| γ | 94.084 ± 0.001° |
| Cell volume | 3296.8 ± 0.09 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103172.cif |
| 178777 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103172.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103172.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103172.cif |
| 26127 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103172 via cif-deposit CGI script. |
4103172.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.