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Information card for entry 4503425
Preview
| Coordinates | 4503425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H152 N42 Ni3 O44 P8 |
|---|---|
| Calculated formula | C72 H152 N42 Ni3 O44 P8 |
| SMILES | c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.N1C2(P(=O)([O-])OP(=O)([O-])C1(P(=O)(OP2(=O)[O-])[O-])CC)CC.c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1c[nH]cc1.c1c[nH]c[nH+]1.O.O.O.O.O.O.O.O.O.O.O.O.N1C2(P(=O)([O-])OP(=O)([O-])C1(P(=O)(OP2(=O)[O-])[O-])CC)CC.c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.c1c[nH]c[nH+]1.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Newin SituCondensation Reaction of Amino Diphosphonic Acids: A Series of Bicyclic Phosphonate Derivatives and Three Novel Water Clusters |
| Authors of publication | Chen, Shuo-ping; Huang, Guang-xi; Li, Ming; Pan, Ling-ling; Yuan, Yi-xuan; Yuan, Liang-jie |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 8 |
| Pages of publication | 2824 |
| a | 12.8261 ± 0.0008 Å |
| b | 16.6458 ± 0.0011 Å |
| c | 17.1892 ± 0.0011 Å |
| α | 64.065 ± 0.001° |
| β | 79.105 ± 0.001° |
| γ | 73.958 ± 0.001° |
| Cell volume | 3161.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1698 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179565 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/34. |
4503425.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503425.cif |
| 41542 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503425 via cif-deposit CGI script. |
4503425.cif |
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Users of the data should acknowledge the original authors of the
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