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Information card for entry 4311386
Preview
| Coordinates | 4311386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H13 Fe N6 O |
|---|---|
| Calculated formula | C7 H15 Fe N6 O |
| SMILES | [Fe]12([NH2]CC[NH]1CC[NH2]2)(C#N)(C#N)C#N.O |
| Title of publication | Selective Dehydrogenation of Amines with Respect to Coordination Geometry: Different Oxidation Products of Tricyano[bis(2-pyridylmethyl)amine]ferrate(II) between mer- and fac-Isomers |
| Authors of publication | Masafumi Goto; Nobuhiro Koga; Yasuhiko Ohse; Yuka Kudoh; Michiko Kukihara; Yoshinori Okuno; Hiromasa Kurosaki |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 5120 - 5127 |
| a | 8.336 ± 0.004 Å |
| b | 13.34 ± 0.005 Å |
| c | 10.429 ± 0.003 Å |
| α | 90° |
| β | 91.96 ± 0.03° |
| γ | 90° |
| Cell volume | 1159 ± 0.8 Å3 |
| Cell temperature | 293.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0 |
| Weighted residual factors for all reflections included in the refinement | 0.033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.37 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193981 (current) | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
4311386.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4311386.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311386.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311386.cif |
| 2885 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311386 via cif-deposit CGI script. |
4311386.cif |
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Users of the data should acknowledge the original authors of the
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