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Information card for entry 4329925
Preview
| Coordinates | 4329925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H90 Cl2 Mn4 N12 O22 P4 |
|---|---|
| Calculated formula | C88 H90 Cl2 Mn4 N12 O22 P4 |
| SMILES | C(C)(C)(C)P1(=[O][Mn]23([n]4cccc5ccc6c([n]2ccc6)c45)([n]2c4c5[n]3cccc5ccc4ccc2)OP2(=[O][Mn]34([n]5cccc6c5c5[n]3cccc5cc6)(OP(O[Mn]35([n]6cccc7ccc8c([n]3ccc8)c67)([n]3c6c7[n]5cccc7ccc6ccc3)[O]=P(C(C)(C)C)(O4)O)(=[O][Mn]3(O2)([n]2cccc4c2c2[n]3cccc2cc4)([OH2])O1)C(C)(C)C)[OH2])C(C)(C)C)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Carboxylate-Free Manganese(II) Phosphonate Assemblies: Synthesis, Structure, and Magnetism |
| Authors of publication | Vadapalli Chandrasekhar; Joydeb Goura; E. Carolina Sañudo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 8479 - 8487 |
| a | 13.022 ± 0.003 Å |
| b | 13.089 ± 0.003 Å |
| c | 14.816 ± 0.003 Å |
| α | 81.374 ± 0.004° |
| β | 85.103 ± 0.004° |
| γ | 65.466 ± 0.003° |
| Cell volume | 2270.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.2053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4329925.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4329925.cif |
| 79168 | 2013-04-04 | cif/ Adding structures of 4329925 via cif-deposit CGI script. |
4329925.cif |
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Users of the data should acknowledge the original authors of the
structural data.