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Information card for entry 2235324
Preview
| Coordinates | 2235324.cif |
|---|---|
| Structure factors | 2235324.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ~2~-dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)bis[aqua(dihydrogen 4-azaniumyl-1-hydroxybutane-1,1-diphosphonato)nickel(II)] dihydrate |
|---|---|
| Formula | C16 H56 N4 Ni2 O32 P8 |
| Calculated formula | C16 H56 N4 Ni2 O32 P8 |
| SMILES | C1(P(=O)(O[Ni]23(OP1(=O)O)([O]=P1(C(CCC[NH3+])(P(=O)(O[Ni]4(O1)(OP(=O)(C(CCC[NH3+])(P(=O)(O4)O)O)O)([O]=P(C(CCC[NH3+])(P(=O)(O2)O)O)(O)O3)[OH2])O)O)O)[OH2])O)(O)CCC[NH3+].O.O |
| Title of publication | Nickel alendronate |
| Authors of publication | Sikorska, Małgorzata; Gazda, Maria; Chojnacki, Jaroslaw |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m820 - m821 |
| a | 12.5042 ± 0.0003 Å |
| b | 13.5214 ± 0.0002 Å |
| c | 12.4538 ± 0.0003 Å |
| α | 90° |
| β | 109.667 ± 0.004° |
| γ | 90° |
| Cell volume | 1982.79 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235324.cif 2235324.hkl |
| 181275 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/53. |
2235324.cif 2235324.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235324.cif 2235324.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235324.cif 2235324.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235324.cif 2235324.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235324.cif 2235324.hkl |
| 62011 | 2012-07-05 | cif/ Adding structures of 2235324 via cif-deposit CGI script. |
2235324.cif |
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Users of the data should acknowledge the original authors of the
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