Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206497
Preview
| Coordinates | 7206497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (N'-(4-methylbenzylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O) |
|---|---|
| Formula | C21 H21 N3 O5 |
| Calculated formula | C21 H21 N3 O5 |
| Title of publication | Covalent assistance in supramolecular synthesis: in situ modification and masking of the hydrogen bonding functionality of the supramolecular reagent isoniazid in co-crystals |
| Authors of publication | Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5692 |
| a | 6.1506 ± 0.0005 Å |
| b | 10.5426 ± 0.0006 Å |
| c | 16.2041 ± 0.0012 Å |
| α | 73.603 ± 0.006° |
| β | 90.403 ± 0.006° |
| γ | 79.32 ± 0.006° |
| Cell volume | 988.57 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 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 7/20/64. |
7206497.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206497.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206497.cif |
| 27998 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206489, 7206490, 7206491, 7206492, 7206493, 7206494, 7206495, 7206496, 7206497 via cif-deposit CGI script. |
7206497.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.