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Information card for entry 4085159
Preview
| Coordinates | 4085159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H68 N2 Si2 Ti |
|---|---|
| Calculated formula | C38 H68 N2 Si2 Ti |
| SMILES | N([Si](C1[C]2(=[CH]3[C]45=[CH](C[C@H]6C[C@@H]4C6(C)C)[Ti]46781235C([C]4(=[CH]6[C]17=[CH]8C[C@H]2C[C@@H]1C2(C)C)C)[Si](N(CC)CC)(C)C)C)(C)C)(CC)CC |
| Title of publication | Synthesis and Characterization of N-Donor-Functionalized Enantiomerically Pure Pentadienyl Ligands Derived from (1R)-(−)-Myrtenal |
| Authors of publication | Fecker, Ann Christin; Crăciun, Bogdan-Florin; Schweyen, Peter; Freytag, Matthias; Jones, Peter G.; Walter, Marc D. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 146 |
| a | 20.3829 ± 0.0006 Å |
| b | 9.3659 ± 0.0002 Å |
| c | 11.5616 ± 0.0004 Å |
| α | 90° |
| β | 118.629 ± 0.004° |
| γ | 90° |
| Cell volume | 1937.31 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0259 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4085159.cif |
| 178740 | 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 4/08/51. |
4085159.cif |
| 130794 | 2015-02-04 | cif/ Updating files of 4085149, 4085150, 4085151, 4085152, 4085153, 4085154, 4085155, 4085156, 4085157, 4085158, 4085159, 4085160, 4085161, 4085162, 4085163 Original log message: Adding full bibliography for 4085149--4085163.cif. |
4085159.cif |
| 129257 | 2014-12-30 | cif/ Adding structures of 4085149, 4085150, 4085151, 4085152, 4085153, 4085154, 4085155, 4085156, 4085157, 4085158, 4085159, 4085160, 4085161, 4085162, 4085163 via cif-deposit CGI script. |
4085159.cif |
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Users of the data should acknowledge the original authors of the
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