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Information card for entry 4329170
Preview
| Coordinates | 4329170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H86 Cl4 Cu10 N12 O22 P6 |
|---|---|
| Calculated formula | C58 H86 Cl4 Cu10 N12 O22 P6 |
| SMILES | c1cccc2c3ccn4[n]3[Cu]3([n]12)[O]=P1(C(C)(C)C)O[Cu]256[n]7n8c(cc7)c7[n](cccc7)[Cu]78[OH]5[Cu]54([OH]36)[O]3P4(C(C)(C)C)[O]6[Cu]89%10[OH]%11[Cu]%12%13%14[O]%15P([O]2[Cu]%15(O1)([O]=P(O%12)(O[Cu]1%11[n]2ccccc2c2[n]1n9cc2)C(C)(C)C)[O]=4)(=[O][Cu]36([O]=P(O[Cu]1([n]2ccccc2c2ccn%13[n]12)[OH]%10%14)(O8)C(C)(C)C)OP(=[O]5)(O7)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Multicomponent Assembly of Anionic and Neutral Decanuclear Copper(II) Phosphonate Cages |
| Authors of publication | Vadapalli Chandrasekhar; Loganathan Nagarajan; Sakiat Hossain; Kandasamy Gopal; Surajit Ghosh; Sandeep Verma |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 5605 - 5616 |
| a | 12.0048 ± 0.0018 Å |
| b | 25.105 ± 0.004 Å |
| c | 15.954 ± 0.002 Å |
| α | 90° |
| β | 106.272 ± 0.002° |
| γ | 90° |
| Cell volume | 4615.6 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0946 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1486 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329170.cif |
| 276385 | 2022-06-29 | cif/4/32/91/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entries 4329166-4329171. |
4329170.cif |
| 179394 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91. |
4329170.cif |
| 78210 | 2013-04-01 | cif/ Adding structures of 4329170 via cif-deposit CGI script. |
4329170.cif |
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Users of the data should acknowledge the original authors of the
structural data.