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Information card for entry 4069560
Preview
| Coordinates | 4069560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 10i |
|---|---|
| Chemical name | [N-Benzimidato(cycloheptylideneammoniummethyl)-O,C]chlorodimethylsilicate |
| Formula | C17 H25 Cl N2 O Si |
| Calculated formula | C17 H25 Cl N2 O Si |
| SMILES | [Si]1(Cl)(OC(=N[N+](C1)=C1CCCCCC1)c1ccccc1)(C)C |
| Title of publication | Regioselective Intramolecular Chloride Displacement Leading to Five- or Six-Membered Chelate-Ring Closure and Pentacoordinate Silicon Complexes: A Facile Wawzonek Rearrangement† |
| Authors of publication | Yakubovich, Shiri; Gostevskii, Boris; Kalikhman, Inna; Kost, Daniel |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 4126 |
| a | 9.372 ± 0.003 Å |
| b | 9.856 ± 0.003 Å |
| c | 19.824 ± 0.006 Å |
| α | 90° |
| β | 103.43 ± 0.005° |
| γ | 90° |
| Cell volume | 1781.1 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069560.cif |
| 178584 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/95. |
4069560.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069560.cif |
| 40336 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069558, 4069559, 4069560 via cif-deposit CGI script. |
4069560.cif |
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Users of the data should acknowledge the original authors of the
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