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Information card for entry 7226651
Preview
| Coordinates | 7226651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H68 Si4 Ti2 |
|---|---|
| Calculated formula | C38 H68 Si4 Ti2 |
| SMILES | [c]12([c]3([c]4([c]5([c]1([Ti]167892345[C]23(=[C]46([CH]58=[C]61([C]17(=[CH]92[Ti]278934561[c]1([c]9([c]8([c]7([c]21C)C)C)C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C)C)C)C)C |
| Title of publication | Synthesis, molecular and electronic structure of a stacked half-sandwich dititanium complex incorporating a cyclic π-faced bridging ligand |
| Authors of publication | Gyepes, Róbert; Pinkas, Jiri; Císařová, Ivana; Kubišta, Jiří; Horacek, Michal; Mach, Karel |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 11.8817 ± 0.0003 Å |
| b | 13.3685 ± 0.0004 Å |
| c | 12.8886 ± 0.0003 Å |
| α | 90° |
| β | 99.081 ± 0.001° |
| γ | 90° |
| Cell volume | 2021.57 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7226651.cif |
| 186790 | 2016-09-27 | cif/ Adding structures of 7226651 via cif-deposit CGI script. |
7226651.cif |
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Users of the data should acknowledge the original authors of the
structural data.