Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507054
Preview
| Coordinates | 4507054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | methyl nicotinate - 2,5-dihydroxybenzoic acid (2:1) |
|---|---|
| Formula | C21 H20 N2 O8 |
| Calculated formula | C21 H20 N2 O8 |
| SMILES | O(C)C(=O)c1cnccc1.Oc1ccc(O)c(C(=O)O)c1.O(C)C(=O)c1cnccc1 |
| Title of publication | Salts and Co-Crystals of Gentisic Acid with Pyridine Derivatives: The Effect of Proton Transfer on the Crystal Packing (and Vice Versa) |
| Authors of publication | Stilinović, Vladimir; Kaitner, Branko |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5763 |
| a | 6.779 ± 0.002 Å |
| b | 10.991 ± 0.003 Å |
| c | 14.254 ± 0.004 Å |
| α | 96.17 ± 0.03° |
| β | 97.75 ± 0.04° |
| γ | 95.4 ± 0.03° |
| Cell volume | 1039.9 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.2499 |
| Residual factor for significantly intense reflections | 0.1246 |
| Weighted residual factors for significantly intense reflections | 0.3073 |
| Weighted residual factors for all reflections included in the refinement | 0.3452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507054.cif |
| 179606 | 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 4/50/70. |
4507054.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507054.cif |
| 71948 | 2013-01-21 | cif/ Adding structures of 4507037, 4507038, 4507039, 4507040, 4507041, 4507042, 4507043, 4507044, 4507045, 4507046, 4507047, 4507048, 4507049, 4507050, 4507051, 4507052, 4507053, 4507054, 4507055, 4507056, 4507057, 4507058 via cif-deposit CGI script. |
4507054.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.