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Information card for entry 7020821
Preview
| Coordinates | 7020821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H70 Cu2 N16 O23 P4 |
|---|---|
| Calculated formula | C23 H70 Cu2 N16 O23 P4 |
| SMILES | [Cu]123[O]4[Cu]5([O]2C(P(=O)(C[NH2]1)[O-])(c1ccccc1)P(=O)([O-])C[NH2]5)[NH2]CP(=O)([O-])C4(c1ccccc1)P(=O)([O-])C[NH2]3.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.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 | 14.1333 ± 0.0004 Å |
| b | 14.2073 ± 0.0004 Å |
| c | 14.4339 ± 0.0004 Å |
| α | 69.875 ± 0.001° |
| β | 76.646 ± 0.001° |
| γ | 65.391 ± 0.001° |
| Cell volume | 2461.05 ± 0.12 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7020821.cif |
| 179913 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08. |
7020821.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020821.cif |
| 73678 | 2013-02-21 | cif/ Adding structures of 7020818, 7020819, 7020820, 7020821 via cif-deposit CGI script. |
7020821.cif |
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Users of the data should acknowledge the original authors of the
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