Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239432
Preview
| Coordinates | 2239432.cif |
|---|---|
| Structure factors | 2239432.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate |
|---|---|
| Chemical name | 1-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate |
| Formula | C19 H23 N3 O7 |
| Calculated formula | C19 H23 N3 O7 |
| SMILES | O1c2ccc(CN3CC[NH2+]CC3)cc2OC1.O=C([O-])c1ccc(N(=O)=O)cc1.O |
| Title of publication | 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate |
| Authors of publication | Kavitha, Channappa N.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o270 - o271 |
| a | 6.0745 ± 0.0005 Å |
| b | 12.0617 ± 0.0011 Å |
| c | 13.4817 ± 0.001 Å |
| α | 92.561 ± 0.007° |
| β | 98.753 ± 0.007° |
| γ | 93.326 ± 0.007° |
| Cell volume | 973.2 ± 0.14 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239432.cif 2239432.hkl |
| 181313 | 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 2/23/94. |
2239432.cif 2239432.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. |
2239432.cif 2239432.hkl |
| 110715 | 2014-04-19 | cif/ hkl/ Adding structures of 2239432 via cif-deposit CGI script. |
2239432.cif 2239432.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.