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Information card for entry 4079024
Preview
| Coordinates | 4079024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H52 N2 Ti3 |
|---|---|
| Calculated formula | C42 H52 N2 Ti3 |
| SMILES | [c]12([cH]3[c]4([c]56[cH]1[Ti]17892346([c]2([cH]1[cH]7[c]8([cH]92)C)C)[N]1=[N]([Ti]2346789%10([c]%115[c]6([cH]4[c]3([cH]2%11)C)C)[c]2([cH]%10[c]9([cH]8[cH]72)C)C)[Ti]234567891([cH]1[c]5([cH]4[c]3([cH]21)C)C)[c]1([cH]6[c]7([cH]8[cH]91)C)C)C)C |
| Title of publication | Side-on Dinitrogen Complexes of Titanocenes with Disubstituted Cyclopentadienyl Ligands: Synthesis, Structure, and Spectroscopic Characterization |
| Authors of publication | Semproni, Scott P.; Milsmann, Carsten; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 9 |
| Pages of publication | 3672 |
| a | 12.412 ± 0.005 Å |
| b | 15.159 ± 0.005 Å |
| c | 18.483 ± 0.005 Å |
| α | 90 ± 0° |
| β | 93.559 ± 0.005° |
| γ | 90 ± 0° |
| Cell volume | 3471 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178679 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90. |
4079024.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079024.cif |
| 72286 | 2013-01-21 | cif/ Adding structures of 4079024, 4079025, 4079026, 4079027, 4079028 via cif-deposit CGI script. |
4079024.cif |
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Users of the data should acknowledge the original authors of the
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