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Information card for entry 4311306
Preview
| Coordinates | 4311306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 B3 F12 Fe N12 O2 |
|---|---|
| Calculated formula | C22 H30 B3 F12 Fe N12 O2 |
| SMILES | [Fe]12345[N](CCN(CC[N]2=Cc2[n]3c[nH]c2)CC[N]4=Cc2[n]5c[nH]c2)=Cc2[n]1c[nH]c2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=Cc1nc[nH]c1.O |
| Title of publication | Supramolecular Spin-Crossover Iron Complexes Based on Imidazole-Imidazolate Hydrogen Bonds |
| Authors of publication | Yukinari Sunatsuki; Hiromi Ohta; Masaaki Kojima; Yuichi Ikuta; Yoshiyuki Goto; Naohide Matsumoto; Seiichiro Iijima; Haruo Akashi; Sumio Kaizaki; Françoise Dahan; Jean-Pierre Tuchagues |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4154 - 4171 |
| a | 38.154 ± 0.002 Å |
| b | 12.632 ± 0.0004 Å |
| c | 14.11 ± 0.0006 Å |
| α | 90° |
| β | 95.892 ± 0.001° |
| γ | 90° |
| Cell volume | 6764.5 ± 0.5 Å3 |
| Cell temperature | 296.1 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.802 |
| 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. |
4311306.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. |
4311306.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311306.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311306.cif |
| 2801 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311306 via cif-deposit CGI script. |
4311306.cif |
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Users of the data should acknowledge the original authors of the
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