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Information card for entry 2230166
Preview
| Coordinates | 2230166.cif |
|---|---|
| Structure factors | 2230166.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[(η^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido- κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV) |
|---|---|
| Formula | C29 H36 N4 Ti |
| Calculated formula | C29 H36 N4 Ti |
| SMILES | [Ti]12345(n6c(ncc6)C([c]61[cH]5[cH]4[cH]3[cH]26)(c1ccccc1)c1ccccc1)(N(CC)CC)N(CC)CC |
| Title of publication | {2-[(η^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido-κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV) |
| Authors of publication | Cai, Xianfeng; Xu, Yingying; Nie, Wanli; Borzov, Maxim V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m549 - m550 |
| a | 8.6495 ± 0.0006 Å |
| b | 17.9486 ± 0.0012 Å |
| c | 9.113 ± 0.0006 Å |
| α | 90° |
| β | 110.603 ± 0.001° |
| γ | 90° |
| Cell volume | 1324.27 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230166.cif 2230166.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230166.cif 2230166.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230166.cif 2230166.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230166.cif 2230166.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230166.cif 2230166.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230166.cif 2230166.hkl |
| 20244 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230166 via cif-deposit CGI script. |
2230166.cif |
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Users of the data should acknowledge the original authors of the
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