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Information card for entry 4340893
Preview
| Coordinates | 4340893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H34 B Fe3 N6 Tl |
|---|---|
| Calculated formula | C39 H34 B Fe3 N6 Tl |
| SMILES | [Tl]12[n]3n([BH](n4[n]1c(cc4)[c]14[cH]5[Fe]6789%10%111([cH]1[cH]9[cH]8[cH]7[cH]61)[cH]5[cH]%10[cH]4%11)n1[n]2c(cc1)[c]12[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]2%10)ccc3[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]8[cH]29 |
| Title of publication | Ferrocenyl-Substituted Tris(pyrazolyl)borates-A New Ligand Type Combining Redox Activity with Resistance to Hydrogen Atom Abstraction. |
| Authors of publication | Sirianni, Eric R.; Yap, Glenn P. A.; Theopold, Klaus H. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 17 |
| Pages of publication | 9424 - 9430 |
| a | 12.4131 ± 0.0008 Å |
| b | 12.5355 ± 0.0008 Å |
| c | 13.3993 ± 0.0008 Å |
| α | 107.924 ± 0.001° |
| β | 113.871 ± 0.0009° |
| γ | 100.707 ± 0.001° |
| Cell volume | 1694.79 ± 0.19 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179511 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/08. |
4340893.cif |
| 122947 | 2014-09-06 | cif/ Updating files of 4340887, 4340888, 4340889, 4340890, 4340891, 4340892, 4340893, 4340894 Original log message: Adding full bibliography for 4340887--4340894.cif. |
4340893.cif |
| 122397 | 2014-08-22 | cif/ Adding structures of 4340888, 4340889, 4340890, 4340891, 4340892, 4340893, 4340894 via cif-deposit CGI script. |
4340893.cif |
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Users of the data should acknowledge the original authors of the
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