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Information card for entry 4324440
Preview
| Coordinates | 4324440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | copperphosphonate |
|---|---|
| Formula | C79 H99 Cu4 N4 O11 P2 |
| Calculated formula | C79 H99 Cu4 N4 O11 P2 |
| SMILES | Cc1c(C)cc2C=[N]3[Cu]4([O]5C(C3)C[N]3=Cc6c(cc(C)c(C)c6)O[Cu]53[O]=P(c3c(C(C)C)cc(C(C)C)cc3C(C)C)(O4)OP3(c4c(C(C)C)cc(cc4C(C)C)C(C)C)=[O][Cu]45Oc6c(C=[N]4CC4C[N]7[Cu]([O]54)(Oc4cc(c(C)cc4C=7)C)O3)cc(c(c6)C)C)Oc2c1.Cc1ccccc1 |
| Title of publication | Rational Assembly of Soluble Copper(II) Phosphonates: Synthesis, Structure and Magnetism of Molecular Tetranuclear Copper(II) Phosphonates |
| Authors of publication | Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; E. Carolina Sañudo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 1420 - 1428 |
| a | 15.806 ± 0.005 Å |
| b | 16.854 ± 0.005 Å |
| c | 17.237 ± 0.005 Å |
| α | 68.379 ± 0.005° |
| β | 86.815 ± 0.005° |
| γ | 64.47 ± 0.005° |
| Cell volume | 3823 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0807 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179347 (current) | 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 4/32/44. |
4324440.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324440.cif |
| 41148 | 2012-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4324440 via cif-deposit CGI script. |
4324440.cif |
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