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Information card for entry 7020818
Preview
| Coordinates | 7020818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H15 N2 O5.5 P2 |
|---|---|
| Calculated formula | C4 H15 N2 O5.5 P2 |
| SMILES | [NH3+]CP(=O)([O-])C(O)(C)P(=O)([O-])C[NH3+].O |
| Title of publication | Methylene-bis[(aminomethyl)phosphinic acids]: synthesis, acid-base and coordination properties. |
| Authors of publication | David, Tomáš; Procházková, Soňa; Havlíčková, Jana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr; Lukeš, Ivan |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 7 |
| Pages of publication | 2414 - 2422 |
| a | 16.4183 ± 0.0004 Å |
| b | 6.72 ± 0.0002 Å |
| c | 17.823 ± 0.0004 Å |
| α | 90° |
| β | 101.253 ± 0.001° |
| γ | 90° |
| Cell volume | 1928.62 ± 0.09 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7020818.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7020818.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020818.cif |
| 73678 | 2013-02-21 | cif/ Adding structures of 7020818, 7020819, 7020820, 7020821 via cif-deposit CGI script. |
7020818.cif |
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Users of the data should acknowledge the original authors of the
structural data.