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Information card for entry 7039349
Preview
| Coordinates | 7039349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 Mn2 N8 O13 |
|---|---|
| Calculated formula | C40 H36 Mn2 N8 O13 |
| SMILES | C1(c2cc(ccc2)OC)=[O][Mn]23([n]4c(c5[n]2cccc5)cccc4)(O[Mn]2([n]4c(c5[n]2cccc5)cccc4)([O]=C(O3)c2cc(ccc2)OC)(O1)ON(=O)=O)ON(=O)=O.CC#N.CC#N |
| Title of publication | New insights into the comprehension of the magnetic properties of dinuclear Mn(III) compounds with the general formula [{MnL(NN)}2(μ-O)(μ-n-RC6H4COO)2]X2. |
| Authors of publication | Escriche-Tur, Luis; Font-Bardia, Mercè; Albela, Belén; Corbella, Montserrat |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 29 |
| Pages of publication | 11753 - 11764 |
| a | 24.3681 ± 0.0019 Å |
| b | 13.781 ± 0.0011 Å |
| c | 16.1592 ± 0.0013 Å |
| α | 90° |
| β | 130.004 ± 0.003° |
| γ | 90° |
| Cell volume | 4156.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039349.cif |
| 185485 | 2016-08-07 | cif/ Updating files of 7039349, 7039350, 7039351, 7039352, 7039353 Original log message: Adding full bibliography for 7039349--7039353.cif. |
7039349.cif |
| 183165 | 2016-05-31 | cif/ Adding structures of 7039349, 7039350, 7039351, 7039352, 7039353 via cif-deposit CGI script. |
7039349.cif |
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Users of the data should acknowledge the original authors of the
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