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Information card for entry 4077347
Preview
| Coordinates | 4077347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H21 B F15 Ti |
|---|---|
| Calculated formula | C34 H21 B F15 Ti |
| SMILES | [Ti]123456789%10([c]%11([B](c%12c(c(c(c(c%12F)F)F)F)[F]9)(c9c(c(c(c(c9F)F)F)F)F)c9c(c(c(c(c9F)F)F)F)[F]%10)[cH]1[cH]2[c]3([cH]4%11)C(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(C)C |
| Title of publication | Synthesis and X-ray Crystal Structure Determination of New Zwitterionic Complexes of Titanocene |
| Authors of publication | Burlakov, V. V.; Arndt, P.; Baumann, W.; Spannenberg, A.; Rosenthal, U.; Letov, A. V.; Lyssenko, K. A.; Korlyukov, A. A.; Strunkina, L. I.; Minacheva, M. Kh.; Shur, V. B. |
| Journal of publication | Organometallics |
| Year of publication | 2001 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 4072 |
| a | 14.007 ± 0.003 Å |
| b | 11.252 ± 0.002 Å |
| c | 20.389 ± 0.004 Å |
| α | 90° |
| β | 100.52 ± 0.03° |
| γ | 90° |
| Cell volume | 3159.4 ± 1.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178662 (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 4/07/73. |
4077347.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077347.cif |
| 54303 | 2012-04-24 | cif/ Adding structures of 4077347, 4077348, 4077349, 4077350 via cif-deposit CGI script. |
4077347.cif |
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Users of the data should acknowledge the original authors of the
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