Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4513396
Preview
| Coordinates | 4513396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 Br N2 O |
|---|---|
| Calculated formula | C15 H13 Br N2 O |
| SMILES | c1(ccc(cc1)Br)/C=N/[C@H](C(=O)N)c1ccccc1 |
| Title of publication | Structural Investigation of Substituent Effect on Hydrogen Bonding in (S)-Phenylglycine Amide Benzaldimines |
| Authors of publication | George, Fanny; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 4005 |
| a | 6.7098 ± 0.0004 Å |
| b | 8.0495 ± 0.0004 Å |
| c | 13.1003 ± 0.0008 Å |
| α | 90° |
| β | 98.867 ± 0.006° |
| γ | 90° |
| Cell volume | 699.1 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513396.cif |
| 154557 | 2015-09-05 | cif/ Updating files of 4513392, 4513393, 4513394, 4513395, 4513396, 4513397, 4513398, 4513399, 4513400, 4513401, 4513402, 4513403, 4513404, 4513405, 4513406, 4513407, 4513408, 4513409, 4513410, 4513411, 4513412, 4513413, 4513414 Original log message: Adding full bibliography for 4513392--4513414.cif. |
4513396.cif |
| 151223 | 2015-07-14 | cif/ Adding structures of 4513392, 4513393, 4513394, 4513395, 4513396, 4513397, 4513398, 4513399, 4513400, 4513401, 4513402, 4513403, 4513404, 4513405, 4513406, 4513407, 4513408, 4513409, 4513410, 4513411, 4513412, 4513413, 4513414 via cif-deposit CGI script. |
4513396.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.