Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324100
Preview
| Coordinates | 4324100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H32 N2 O2 |
|---|---|
| Calculated formula | C22 H32 N2 O2 |
| SMILES | c1(O)c(C)cc(cc1CN(C)CCN(Cc1cc(cc(c1O)C)C)C)C |
| Title of publication | Molecular and Electronic Structures of Dinuclear Iron Complexes Incorporating Strongly Electron-Donating Ligands: Implications for the Generation of the One- and Two-Electron Oxidized Forms |
| Authors of publication | Julia B. H. Strautmann; Carl-Georg Freiherr von Richthofen; Gabriele Heinze-Brückner; Serena DeBeer; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Anja Stammler; Hartmut Bögge; Thorsten Glaser |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 155 - 171 |
| a | 17.1065 ± 0.0006 Å |
| b | 9.685 ± 0.0003 Å |
| c | 13.2882 ± 0.0005 Å |
| α | 90° |
| β | 113.621 ± 0.001° |
| γ | 90° |
| Cell volume | 2017.09 ± 0.12 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179344 (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 4/32/41. |
4324100.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324100.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324100.cif |
| 24391 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324100 via cif-deposit CGI script. |
4324100.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.