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Information card for entry 4123115
Preview
| Coordinates | 4123115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H68 Mn2 N4 O2 Si4 |
|---|---|
| Calculated formula | C34 H68 Mn2 N4 O2 Si4 |
| Title of publication | Mechanistic Elucidation of the Stepwise Formation of a Tetranuclear Manganese Pinned Butterfly Cluster via N-N Bond Cleavage, Hydrogen Atom Transfer, and Cluster Rearrangement. |
| Authors of publication | Hamilton, Clifton R.; Gau, Michael R.; Baglia, Regina A.; McWilliams, Sean F.; Zdilla, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141218154447008 |
| a | 11.1968 ± 0.0016 Å |
| b | 11.5552 ± 0.0016 Å |
| c | 17.838 ± 0.003 Å |
| α | 89.739 ± 0.003° |
| β | 86.275 ± 0.003° |
| γ | 77.148 ± 0.002° |
| Cell volume | 2245.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123115.cif |
| 179033 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123115.cif |
| 128920 | 2014-12-21 | cif/ Adding structures of 4123114, 4123115, 4123116, 4123117, 4123118, 4123119, 4123120, 4123121, 4123122, 4123123, 4123124, 4123125, 4123126 via cif-deposit CGI script. |
4123115.cif |
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Users of the data should acknowledge the original authors of the
structural data.