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Information card for entry 4328423
Preview
| Coordinates | 4328423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C124 H164 Cl4 Mn4 N8 O16 |
|---|---|
| Calculated formula | C124 H164 Cl4 Mn4 N8 O16 |
| SMILES | [n]12c3c(oc1C1(O)c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5[n]4[Mn]45([n]6c7c(c(cc(C(C)(C)C)c7)C(C)(C)C)oc6C6([O]7[Mn]2([n]2c8c(c(C(C)(C)C)cc(C(C)(C)C)c8)oc62)([O]2C6(O)c8[n](c9cc(cc(C(C)(C)C)c9o8)C(C)(C)C)[Mn]87([n]7c9c(c(C(C)(C)C)cc(C(C)(C)C)c9)oc7C([O]58)(O)c5[n](c7cc(cc(C(C)(C)C)c7o5)C(C)(C)C)[Mn]2([n]2c6oc5c(C(C)(C)C)cc(C(C)(C)C)cc25)([O]14)Cl)Cl)Cl)O)Cl)c(cc(C(C)(C)C)c3)C(C)(C)C |
| Title of publication | Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions |
| Authors of publication | Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 2588 - 2596 |
| a | 18.756 ± 0.002 Å |
| b | 35.459 ± 0.004 Å |
| c | 19.164 ± 0.002 Å |
| α | 90° |
| β | 90.642 ± 0.008° |
| γ | 90° |
| Cell volume | 12745 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.1475 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections | 0.2509 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.2509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9021 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179387 (current) | 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 4/32/84. |
4328423.cif |
| 77389 | 2013-03-26 | cif/ Adding structures of 4328423 via cif-deposit CGI script. |
4328423.cif |
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Users of the data should acknowledge the original authors of the
structural data.