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Information card for entry 7123811
Preview
| Coordinates | 7123811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H63 Mn2 N5 O18 P2 |
|---|---|
| Calculated formula | C70 Mn2 N5 O18 P2 |
| SMILES | [Mn]123(OC(=O)C(=O)N3c3c(N1C(=O)C(=O)O2)cccc3)([OH2])[O]=C1O[Mn]23(N(C1=O)c1c(N3C(=O)C(=O)O2)cccc1)([OH2])[OH2].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.O.O.O |
| Title of publication | Alkane oxidation by a carboxylate-bridged dimanganese(III) complex |
| Authors of publication | Blay, Gonzalo; Fernandez, Isabel; Gimenez, Tomas; Lloret, F.; Munoz, M. C.; Pardo, Emilio; Pedro, Jose R.; Ruiz, Rafael |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal volume | 20 |
| Pages of publication | 2102 - 2103 |
| a | 13.099 ± 0.003 Å |
| b | 15.446 ± 0.003 Å |
| c | 17.687 ± 0.004 Å |
| α | 73.04 ± 0.03° |
| β | 79.94 ± 0.03° |
| γ | 80.84 ± 0.03° |
| Cell volume | 3348 ± 1.4 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 | 0.144 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2511 |
| Weighted residual factors for all reflections included in the refinement | 0.3134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298328 (current) | 2025-03-07 | cif/7: Fixing Z values and formulae |
7123811.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7123811.cif |
| 216926 | 2019-07-10 | cif/ Adding structures of 7123811 via cif-deposit CGI script. |
7123811.cif |
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Users of the data should acknowledge the original authors of the
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