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Information card for entry 2240273
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| Coordinates | 2240273.cif |
|---|---|
| Structure factors | 2240273.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate |
|---|---|
| Formula | C40 H26 F12 Fe N8 O9 S4 |
| Calculated formula | C40 H26 F12 Fe N8 O9 S4 |
| SMILES | c1ccc2c3c4c(cc2)ccc[n]4[Fe]24([n]13)([n]1cccc3c1c1[n]4cccc1cc3)[n]1cccc3c1c1c(cc3)ccc[n]21.FC(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F.O.FC(F)(F)S(=O)([O-])=NS(=O)(=O)C(F)(F)F |
| Title of publication | Crystal structure of tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate |
| Authors of publication | Teramoto, Kazunori; Kawasaki, Takeshi; Nishide, Toshikazu; Ikeda, Yasuhisa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | m8 - m9 |
| a | 20.7745 ± 0.0015 Å |
| b | 16.0107 ± 0.0012 Å |
| c | 13.3084 ± 0.001 Å |
| α | 90° |
| β | 91.657 ± 0.001° |
| γ | 90° |
| Cell volume | 4424.7 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 all reflections | 0.0881 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240273.cif 2240273.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240273.cif 2240273.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240273.cif 2240273.hkl |
| 128708 | 2014-12-14 | cif/ hkl/ Adding structures of 2240273 via cif-deposit CGI script. |
2240273.cif 2240273.hkl |
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Users of the data should acknowledge the original authors of the
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