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Information card for entry 4112015
Preview
| Coordinates | 4112015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H63 B F20 Sc2 |
|---|---|
| Calculated formula | C65 H63 B F20 Sc2 |
| SMILES | [Sc]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[CH3][Sc]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Naked (C5Me5)2M Cations (M = Sc, Ti, and V) and Their Fluoroarene Complexes |
| Authors of publication | Marco W. Bouwkamp; Peter H. M. Budzelaar; Jeroen Gercama; Isabel Del Hierro Morales; Jeanette de Wolf; Auke Meetsma; Sergei I. Troyanov; Jan H. Teuben; Bart Hessen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 14310 - 14319 |
| a | 15.8365 ± 0.0007 Å |
| b | 19.0317 ± 0.0009 Å |
| c | 19.9246 ± 0.0009 Å |
| α | 90° |
| β | 91.706 ± 0.001° |
| γ | 90° |
| Cell volume | 6002.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1467 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.19 |
| Weighted residual factors for all reflections included in the refinement | 0.2265 |
| 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 |
|---|---|---|---|
| 178891 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20. |
4112015.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112015.cif |
| 63632 | 2012-08-05 | cif/ Adding structures of 4112015 via cif-deposit CGI script. |
4112015.cif |
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Users of the data should acknowledge the original authors of the
structural data.