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Information card for entry 4341887
Preview
| Coordinates | 4341887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C134 H112 B2 F48 Fe2 N10 O6 |
|---|---|
| Calculated formula | C134 H72 B2 F48 Fe2 N10 O6 |
| SMILES | FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(C(F)(F)F)cc(c2)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1.N1(c2ccccc2)c2c(O[Fe]3451[n]1ccccc1C[N]5(Cc1cccc[n]41)Cc1cccc[n]31)cc1N(c3ccccc3)[Fe]345([n]6ccccc6C[N]5(Cc5cccc[n]45)Cc4cccc[n]34)Oc1c2.CCOCC.CCOCC.FC(c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(c2)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F)(F)F.CCOCC.CCOCC |
| Title of publication | Electronic Effects of Ligand Substitution on Spin Crossover in a Series of Diiminoquinonoid-Bridged Fe(II)2 Complexes. |
| Authors of publication | Park, Jesse G.; Jeon, Ie-Rang; Harris, T. David |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 359 - 369 |
| a | 12.1891 ± 0.0009 Å |
| b | 16.2497 ± 0.0012 Å |
| c | 17.8984 ± 0.0016 Å |
| α | 88.042 ± 0.005° |
| β | 74.917 ± 0.003° |
| γ | 79.386 ± 0.003° |
| Cell volume | 3364.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1007 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2499 |
| Weighted residual factors for all reflections included in the refinement | 0.2662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179521 (current) | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18. |
4341887.cif |
| 130621 | 2015-02-04 | cif/ Updating files of 4341887, 4341888, 4341889, 4341890, 4341891, 4341892, 4341893, 4341894 Original log message: Adding full bibliography for 4341887--4341894.cif. |
4341887.cif |
| 128609 | 2014-12-13 | cif/ Adding structures of 4341887, 4341888, 4341889, 4341890, 4341891, 4341892, 4341893, 4341894 via cif-deposit CGI script. |
4341887.cif |
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Users of the data should acknowledge the original authors of the
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