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Information card for entry 4082964
Preview
| Coordinates | 4082964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H46 Cl2 O8 Ti |
|---|---|
| Calculated formula | C40 H46 Cl2 O8 Ti |
| SMILES | [c]12([cH]3[Ti]4567891([cH]1[cH]9[c]4([cH]5[cH]61)C[C@@H]1[C@H]([C@H]4OC(O[C@H]4O1)(C)C)OCc1ccccc1)([cH]3[cH]7[cH]28)(Cl)Cl)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]1OCc1ccccc1)(C)C |
| Title of publication | Titanocene Dihalides and Ferrocenes Bearing a Pendant α-d-Xylofuranos-5-yl or α-d-Ribofuranos-5-yl Moiety. Synthesis, Characterization, and Cytotoxic Activity |
| Authors of publication | Hodík, Tomáš; Lamač, Martin; Červenková Št’astná, Lucie; Karban, Jindřich; Koubková, Lucie; Hrstka, Roman; Císařová, Ivana; Pinkas, Jiří |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 8 |
| Pages of publication | 2059 |
| a | 10.5322 ± 0.0011 Å |
| b | 27.861 ± 0.002 Å |
| c | 6.5319 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1916.7 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082964.cif |
| 112800 | 2014-05-04 | cif/ Updating files of 4082964 Original log message: Adding full bibliography for 4082964.cif. |
4082964.cif |
| 109224 | 2014-04-10 | cif/ Adding structures of 4082964 via cif-deposit CGI script. |
4082964.cif |
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