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Information card for entry 4115251
Preview
| Coordinates | 4115251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H50 B Ti |
|---|---|
| Calculated formula | C44 H50 B Ti |
| SMILES | [Ti]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Structure of the Decamethyl Titanocene Cation, a Metallocene with Two Agostic C-H Bonds, and Its Interaction with Fluorocarbons |
| Authors of publication | Marco W. Bouwkamp; Jeanette de Wolf; Isabel del Hierro Morales; Jeroen Gercama; Auke Meetsma; Sergei I. Troyanov; Bart Hessen; Jan H. Teuben |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 12956 - 12957 |
| a | 13.3636 ± 0.0007 Å |
| b | 15.06 ± 0.0007 Å |
| c | 17.7873 ± 0.0009 Å |
| α | 97.131 ± 0.001° |
| β | 90.604 ± 0.001° |
| γ | 91.97 ± 0.001° |
| Cell volume | 3549.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1079 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4115251.cif |
| 178923 | 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 4/11/52. |
4115251.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115251.cif |
| 68704 | 2012-11-20 | cif/ Adding structures of 4115251 via cif-deposit CGI script. |
4115251.cif |
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Users of the data should acknowledge the original authors of the
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