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Information card for entry 2210699
Preview
| Coordinates | 2210699.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-tert-butylphenolato)titanium toluene solvate |
|---|---|
| Formula | C61 H77 B Cl2 N6 O Ti |
| Calculated formula | C61 H77 B Cl2 N6 O Ti |
| SMILES | [BH]12[n]3ccc(c4c(cc(cc4C)C)C)[n]3[Ti](Cl)(Cl)([n]3c(cc[n]13)c1c(cc(cc1C)C)C)([n]1ccc(c3c(cc(cc3C)C)C)[n]21)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.Cc1ccccc1 |
| Title of publication | [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-<i>tert</i>-butylphenolato)titanium toluene solvate |
| Authors of publication | Michiue, Kenji; Steele, Ian M.; Jordan, Richard F. |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 10 |
| Pages of publication | m2455 - m2456 |
| a | 9.9124 ± 0.0015 Å |
| b | 13.656 ± 0.002 Å |
| c | 23.488 ± 0.003 Å |
| α | 74.082 ± 0.003° |
| β | 88.828 ± 0.003° |
| γ | 71.303 ± 0.003° |
| Cell volume | 2888.2 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.1081 |
| Residual factor for significantly intense reflections | 0.0706 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2210699.cif |
| 176787 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21. |
2210699.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2210699.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2210699.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2210699.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2210699.cif |
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Users of the data should acknowledge the original authors of the
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