Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240528
Preview
| Coordinates | 2240528.cif |
|---|---|
| Structure factors | 2240528.hkl |
| Original IUCr paper | HTML |
| Chemical name | Clozapinium 2-hydroxybenzoate |
|---|---|
| Formula | C25 H25 Cl N4 O3 |
| Calculated formula | C25 H25 Cl N4 O3 |
| SMILES | c1cccc2Nc3ccc(Cl)cc3N=C(c12)N1CC[NH+](CC1)C.c1(c(cccc1)O)C(=O)[O-] |
| Title of publication | The crystal structures of three clozapinium salts: different molecular configurations, and supramolecular assembly in one, two and three dimensions |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, Hemmige S.; Kavitha, Channappa N.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 406 - 413 |
| a | 17.4296 ± 0.0005 Å |
| b | 15.3728 ± 0.0005 Å |
| c | 8.6359 ± 0.0003 Å |
| α | 90° |
| β | 90.325 ± 0.003° |
| γ | 90° |
| Cell volume | 2313.88 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240528.cif 2240528.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240528.cif 2240528.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240528.cif 2240528.hkl |
| 134396 | 2015-03-26 | cif/ hkl/ Adding structures of 2240526, 2240527, 2240528 via cif-deposit CGI script. |
2240528.cif 2240528.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.