Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021538
Preview
Coordinates | 2021538.cif |
---|---|
Structure factors | 2021538.hkl |
Original IUCr paper | HTML |
Chemical name | Adeninium salicylate monohydrate |
---|---|
Formula | C12 H13 N5 O4 |
Calculated formula | C12 H13 N5 O4 |
SMILES | c1(c(cccc1)O)C(=O)[O-].c1([nH+]cnc2[nH]cnc12)N.O |
Title of publication | The salt‒cocrystal spectrum in salicylic acid‒adenine: the influence of crystal structure on proton-transfer balance |
Authors of publication | Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 4 |
Pages of publication | 412 - 421 |
a | 7.2329 ± 0.0005 Å |
b | 12.4405 ± 0.0007 Å |
c | 14.7468 ± 0.0008 Å |
α | 82.507 ± 0.004° |
β | 79.385 ± 0.006° |
γ | 86.828 ± 0.005° |
Cell volume | 1292.42 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1481 |
Residual factor for significantly intense reflections | 0.0662 |
Weighted residual factors for significantly intense reflections | 0.1033 |
Weighted residual factors for all reflections included in the refinement | 0.1239 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
214919 (current) | 2019-05-03 | cif/ Updating files of 2021538, 2021539 Original log message: Adding full bibliography for 2021538--2021539.cif. |
2021538.cif 2021538.hkl |
214121 | 2019-03-14 | cif/ hkl/ Adding structures of 2021538, 2021539 via cif-deposit CGI script. |
2021538.cif 2021538.hkl |
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.