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Information card for entry 2239375
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| Coordinates | 2239375.cif |
|---|---|
| Structure factors | 2239375.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Piperonylpiperazinium p-chlorobenzoate |
|---|---|
| Chemical name | 1-[(1,3-Benzodioxol-5-yl)methyl]piperazin-1-ium 4-chlorobenzoate |
| Formula | C19 H21 Cl N2 O4 |
| Calculated formula | C19 H21 Cl N2 O4 |
| SMILES | O1COc2cc(CN3CC[NH2+]CC3)ccc12.Clc1ccc(cc1)C(=O)[O-] |
| Title of publication | 1-Piperonylpiperazinium 4-chlorobenzoate |
| 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 | o283 - o284 |
| a | 16.9967 ± 0.0006 Å |
| b | 8.599 ± 0.0003 Å |
| c | 12.415 ± 0.0005 Å |
| α | 90° |
| β | 90.923 ± 0.003° |
| γ | 90° |
| Cell volume | 1814.27 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239375.cif 2239375.hkl |
| 181312 | 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 2/23/93. |
2239375.cif 2239375.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. |
2239375.cif 2239375.hkl |
| 110658 | 2014-04-19 | cif/ hkl/ Adding structures of 2239375 via cif-deposit CGI script. |
2239375.cif 2239375.hkl |
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Users of the data should acknowledge the original authors of the
structural data.