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Information card for entry 4072126
Preview
| Coordinates | 4072126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H15 B9 Fe O2 S |
|---|---|
| Calculated formula | C6 H15 B9 Fe O2 S |
| SMILES | [Fe]123456789([S]%10%11[BH]%12%133[BH]3%142[C]21([BH]1%155[BH]54%10[BH]4%11%12[BH]%10%13%14[BH]321[BH]%1554%10)B(O)O)[cH]1[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | Iron and Cobalt Complexes with Thiacarborane Ligands |
| Authors of publication | Perekalin, Dmitry S.; Glukhov, Ivan V.; Holub, Josef; Císařova, Ivana; Štíbr, Bohumil; Kudinov, Alexander R. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 20 |
| Pages of publication | 5273 |
| a | 6.7953 ± 0.0003 Å |
| b | 13.234 ± 0.0007 Å |
| c | 15.1439 ± 0.0008 Å |
| α | 90° |
| β | 94.436 ± 0.001° |
| γ | 90° |
| Cell volume | 1357.8 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178610 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/21. |
4072126.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072126.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072126.cif |
| 44251 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072126 via cif-deposit CGI script. |
4072126.cif |
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Users of the data should acknowledge the original authors of the
structural data.