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Information card for entry 8102199
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| Coordinates | 8102199.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1-(2,3-dimethylphenyl)piperazine dihydrogentriphosphate trihydrate |
|---|---|
| Formula | C36 H65 N6 O13 P3 |
| Calculated formula | C36 H65 N6 O13 P3 |
| SMILES | P(=O)(O)([O-])OP(=O)([O-])OP(=O)([O-])O.O.O.O.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1.N1(c2c(c(ccc2)C)C)CC[NH2+]CC1 |
| Title of publication | Crystal structure of 1-(2,3-dimethylphenyl)piperazinium dihydrogentriphosphate trihydrate, [C~12~H~19~N~2~]~3~[H~2~P~3~O~10~] · 3H~2~O |
| Authors of publication | Mechergui, Jalloul; Belam, Wahid; Rzaigui, Mohamed |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 409 - 411 |
| a | 15.036 ± 0.003 Å |
| b | 7.66 ± 0.002 Å |
| c | 20.327 ± 0.004 Å |
| α | 96.72 ± 0.02° |
| β | 111.05 ± 0.01° |
| γ | 78.55 ± 0.02° |
| Cell volume | 2138.8 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102199.cif |
| 194048 | 2017-03-07 | cif/8/10/ (antanas@echidna.ibt.lt) Moving the '_geom_hbond_site_symmetry_A' data name to the end of the '_geom_hbond' loop based on loop values in entries 8102206, 8102199. |
8102199.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102199.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102199.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8102199.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102199.cif |
| 12938 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102199 via cif-deposit CGI script. |
8102199.cif |
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Users of the data should acknowledge the original authors of the
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