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Information card for entry 4068541
Preview
| Coordinates | 4068541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H58 Mn |
|---|---|
| Calculated formula | C34 H58 Mn |
| SMILES | [Mn]12345678([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS Studies |
| Authors of publication | Walter, Marc D.; Sofield, Chadwick D.; Booth, Corwin H.; Andersen, Richard A. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 7 |
| Pages of publication | 2005 |
| a | 19.3262 ± 0.0004 Å |
| b | 17.6404 ± 0.0003 Å |
| c | 20.3767 ± 0.0004 Å |
| α | 90° |
| β | 112.483 ± 0.003° |
| γ | 90° |
| Cell volume | 6418.9 ± 0.3 Å3 |
| Cell temperature | 175 ± 2 K |
| Ambient diffraction temperature | 175 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0978 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4068541.cif |
| 178575 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85. |
4068541.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068541.cif |
| 39849 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068539, 4068540, 4068541, 4068542, 4068543 via cif-deposit CGI script. |
4068541.cif |
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Users of the data should acknowledge the original authors of the
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