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Information card for entry 4070499
Preview
| Coordinates | 4070499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H54 B Ti |
|---|---|
| Calculated formula | C49 H54 B Ti |
| SMILES | [Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[cH]1[c]8([cH]7[cH]6[cH]51)C1C2CC3CC(C2)CC1C3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Low-Valent Pentafulvene Titanium Dinitrogen Complex as a Precursor for Cationic Titanium Complexes |
| Authors of publication | Scherer, Axel; Haase, Detlev; Saak, Wolfgang; Beckhaus, Rüdiger; Meetsma, Auke; Bouwkamp, Marco W. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 24 |
| Pages of publication | 6969 |
| a | 11.0183 ± 0.0005 Å |
| b | 19.4775 ± 0.0009 Å |
| c | 18.3684 ± 0.0008 Å |
| α | 90° |
| β | 95.452 ± 0.001° |
| γ | 90° |
| Cell volume | 3924.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| 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 |
|---|---|---|---|
| 178593 (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 4/07/04. |
4070499.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070499.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070499.cif |
| 40741 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070497, 4070498, 4070499, 4070500, 4070501 via cif-deposit CGI script. |
4070499.cif |
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Users of the data should acknowledge the original authors of the
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