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Information card for entry 4072314
Preview
| Coordinates | 4072314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Ti(NNPh2)Cl2(py)3 |
|---|---|
| Formula | C27 H25 Cl2 N5 Ti |
| Calculated formula | C27 H25 Cl2 N5 Ti |
| SMILES | c1(ccccc1)N(N=[Ti]([n]1ccccc1)([n]1ccccc1)(Cl)([n]1ccccc1)Cl)c1ccccc1 |
| Title of publication | Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study |
| Authors of publication | Selby, Jonathan D.; Manley, Catherine D.; Schwarz, Andrew D.; Clot, Eric; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6479 |
| a | 14.011 ± 0.0004 Å |
| b | 19.8007 ± 0.0006 Å |
| c | 9.4425 ± 0.0003 Å |
| α | 90° |
| β | 93.9572 ± 0.0012° |
| γ | 90° |
| Cell volume | 2613.36 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for all reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.0367 |
| Weighted residual factors for all reflections included in the refinement | 0.0367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4072314.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072314.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072314.cif |
| 44349 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072314, 4072315, 4072316, 4072317, 4072318, 4072319, 4072320 via cif-deposit CGI script. |
4072314.cif |
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Users of the data should acknowledge the original authors of the
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