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Information card for entry 4505339
Preview
| Coordinates | 4505339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H36 Mn N12 O6 S6 |
|---|---|
| Calculated formula | C34 H36 Mn N12 O6 S6 |
| Title of publication | Novel Solid-State Molecular Self-Assemblies of Manganese (II) Constructed with Flexible Ligands: Influences of π−π and C−H···π Interactions on Their Crystal Packing |
| Authors of publication | Ghosh, A. K.; Ghoshal, D.; Lu, T.-H.; Mostafa, G.; Chaudhuri, N. Ray |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 851 |
| a | 10.0367 ± 0.0009 Å |
| b | 11.7471 ± 0.001 Å |
| c | 19.6587 ± 0.0017 Å |
| α | 100.199 ± 0.002° |
| β | 96.287 ± 0.002° |
| γ | 93.394 ± 0.002° |
| Cell volume | 2260.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1213 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505339.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505339.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505339.cif |
| 51394 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505338, 4505339 via cif-deposit CGI script. |
4505339.cif |
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Users of the data should acknowledge the original authors of the
structural data.