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Information card for entry 4069562
Preview
| Coordinates | 4069562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H84 N2 Ti2 |
|---|---|
| Calculated formula | C68 H84 N2 Ti2 |
| SMILES | [Ti]12345678([N]#[N][Ti]9%10%11%12%13%14%15%16([c]%17([c]%12([c]%11([c]%10([c]9%17C)C)C)C)c9cc(cc(c9)C)C)[c]9([c]%13([c]%14([c]%15([c]%169C)C)C)C)c9cc(cc(c9)C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)c1cc(cc(c1)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)c1cc(cc(c1)C)C |
| Title of publication | Dinitrogen Complexes of Bis(cyclopentadienyl) Titanium Derivatives: Structural Diversity Arising from Substituent Manipulation |
| Authors of publication | Hanna, Tamara E.; Lobkovsky, Emil; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 4079 |
| a | 12.5083 ± 0.0009 Å |
| b | 14.8746 ± 0.001 Å |
| c | 20.1396 ± 0.0013 Å |
| α | 88.131 ± 0.004° |
| β | 74.656 ± 0.003° |
| γ | 65.835 ± 0.004° |
| Cell volume | 3284.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178584 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/95. |
4069562.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069562.cif |
| 40338 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069562 via cif-deposit CGI script. |
4069562.cif |
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Users of the data should acknowledge the original authors of the
structural data.