Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017745
Preview
| Coordinates | 2017745.cif |
|---|---|
| Structure factors | 2017745.hkl |
| Original IUCr paper | HTML |
| Chemical name | nicotinamide‒succinic acid (2/1) |
|---|---|
| Formula | C16 H18 N4 O6 |
| Calculated formula | C16 H18 N4 O6 |
| SMILES | NC(=O)c1cccnc1.NC(=O)c1cccnc1.OC(=O)CCC(=O)O |
| Title of publication | The cocrystal nicotinamide‒succinic acid (2/1) |
| Authors of publication | Thompson, Laura J.; Voguri, Raja S.; Cowell, Adam; Male, Louise; Tremayne, Maryjane |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o421 - o424 |
| a | 5.0872 ± 0.0002 Å |
| b | 11.5569 ± 0.0005 Å |
| c | 14.2784 ± 0.0005 Å |
| α | 77.433 ± 0.002° |
| β | 86.726 ± 0.002° |
| γ | 89.418 ± 0.002° |
| Cell volume | 818.01 ± 0.06 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017745.cif 2017745.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017745.cif 2017745.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017745.cif 2017745.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017745.cif 2017745.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017745.cif 2017745.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017745.cif 2017745.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017745.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.