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Information card for entry 1508371
Preview
| Coordinates | 1508371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H17 N2 O4 P |
|---|---|
| Calculated formula | C5 H17 N2 O4 P |
| SMILES | P(=O)([O-])[O-].[NH2+]1CC[NH2+]C[C@@H]1C.O |
| Title of publication | Supramolecular Hydrogen-Bond Motifs in Chiral and Racemic Molecular Salts: A Comparison of (S)-2-Methyl Piperizinium Hydrogen Phosphite Monohydrate, C5H14N2 HPO3 H2O and (R,S)-2-Methyl Piperizinium Hydrogen Phosphite 2.23 Hydrate, C5H14N2 HPO3 2 23H2O |
| Authors of publication | Harrison, William T. A. |
| Journal of publication | Crystals |
| Year of publication | 2011 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | 236 - 243 |
| a | 8.564 ± 0.005 Å |
| b | 9.593 ± 0.006 Å |
| c | 11.607 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 953.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1598 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1508371.cif |
| 176729 | 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 1. |
1508371.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508371.cif |
| 68911 | 2012-11-24 | cif/ Adding structures of 1508371 via cif-deposit CGI script. |
1508371.cif |
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Users of the data should acknowledge the original authors of the
structural data.