Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234379
Preview
| Coordinates | 2234379.cif |
|---|---|
| Structure factors | 2234379.hkl |
| Original IUCr paper | HTML |
| Common name | Cinnarizinium 3,5-dinitrosalicylate |
|---|---|
| Chemical name | 4-diphenylmethyl-1-(3-phenylprop-2-en-1-yl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate |
| Formula | C33 H32 N4 O7 |
| Calculated formula | C33 H32 N4 O7 |
| SMILES | [NH+]1(C/C=C/c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1.[O-]c1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O |
| Title of publication | Cinnarizinium 3,5-dinitrosalicylate |
| Authors of publication | Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1165 - o1166 |
| a | 14.5648 ± 0.0003 Å |
| b | 12.9374 ± 0.0003 Å |
| c | 16.1619 ± 0.0003 Å |
| α | 90° |
| β | 103.9 ± 0.001° |
| γ | 90° |
| Cell volume | 2956.22 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/43. |
2234379.cif 2234379.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234379.cif 2234379.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234379.cif 2234379.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. | 2234379.cif 2234379.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234379.cif 2234379.hkl |
| 55652 | 2012-05-05 | cif/ Adding structures of 2234379 via cif-deposit CGI script. |
2234379.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.