Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205994
Preview
| Coordinates | 7205994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Isonicotinamide:suberic acid |
|---|---|
| Formula | C14 H20 N2 O5 |
| Calculated formula | C14 H20 N2 O5 |
| SMILES | c1cc(ccn1)C(=O)N.C(=O)(CCCCCCC(=O)O)O |
| Title of publication | The crystal structures and melting point properties of isonicotinamide cocrystals with alkanediacids HO2C(CH2)n−2CO2H n = 7‒9 |
| Authors of publication | Thompson, Laura J.; Voguri, Raja S.; Male, Louise; Tremayne, Maryjane |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 4188 |
| a | 8.9413 ± 0.0015 Å |
| b | 9.5366 ± 0.0013 Å |
| c | 10.1347 ± 0.0017 Å |
| α | 86.653 ± 0.011° |
| β | 66.031 ± 0.007° |
| γ | 66.571 ± 0.01° |
| Cell volume | 719.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1055 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1604 |
| Weighted residual factors for all reflections included in the refinement | 0.1837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205994.cif |
| 180390 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59. |
7205994.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205994.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205994.cif |
| 21305 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205992, 7205993, 7205994 via cif-deposit CGI script. |
7205994.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.