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Information card for entry 4329926
Preview
| Coordinates | 4329926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C106 H86 Cl4 Mn4 N16 O24 P2 |
|---|---|
| Calculated formula | C106 H86 Cl4 Mn4 N16 O24 P2 |
| SMILES | c12c3c4c(cc1)ccc[n]4[Mn]1([n]3ccc2)([n]2cccc3c2c2[n]1cccc2cc3)([O]=P1(O[Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)[O]=P(O[Mn]23([n]4cccc5c4c4c(cc5)ccc[n]24)([n]2cccc4c2c2[n]3cccc2cc4)[OH2])(O[Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)O1)C1CCCC1)C1CCCC1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=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 | 14.392 ± 0.003 Å |
| b | 14.431 ± 0.003 Å |
| c | 14.844 ± 0.003 Å |
| α | 67.009 ± 0.003° |
| β | 62.565 ± 0.003° |
| γ | 88.285 ± 0.003° |
| Cell volume | 2476.1 ± 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 | 0.0996 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
4329926.cif |
| 179402 | 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 4/32/99. |
4329926.cif |
| 79169 | 2013-04-04 | cif/ Adding structures of 4329926 via cif-deposit CGI script. |
4329926.cif |
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