Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501790
Preview
| Coordinates | 4501790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-(N9-adeninyl)propanoic acid.2TFA |
|---|---|
| Chemical name | 6-amino-9-(2-carboxyethyl)-9H-purin-1-ium trifluoro acetate.TFA |
| Formula | C12 H11 F6 N5 O6 |
| Calculated formula | C12 H11 F6 N5 O6 |
| SMILES | c1[nH]c(c2c(n1)[n+](cn2)CCC(=O)O)N.C(C(=O)[O-])(F)(F)F.C(C(=O)O)(F)(F)F |
| Title of publication | Contrasting Crystallographic Signatures of 9-Carboxypropyl Adeninium Cation: Adenine Dimerization vs Carboxylic Group Interaction |
| Authors of publication | Kumar, Jitendra; Awasthi, Shubhra; Verma, Sandeep |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3555 |
| a | 5.108 ± 0.0012 Å |
| b | 13.619 ± 0.003 Å |
| c | 12.011 ± 0.003 Å |
| α | 90° |
| β | 97.052 ± 0.004° |
| γ | 90° |
| Cell volume | 829.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179548 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17. |
4501790.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4501790.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501790.cif |
| 36105 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501787, 4501788, 4501789, 4501790, 4501791 via cif-deposit CGI script. |
4501790.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.