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Information card for entry 1513669
Preview
| Coordinates | 1513669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H42 Cl2 N2 O4 Si |
|---|---|
| Calculated formula | C45 H42 Cl2 N2 O4 Si |
| SMILES | ClC1=C(Cl)C(=O)[C@@]2([C@@H]3C4=C([Si](C(C)C)(C(C)C)C(C)C)c5c([C@]4(c4c3ccc3ccccc43)[C@@]2(C1=O)C#N)c1ccccc1cc5)C#N.O(CC)C(=O)C.ClC1=C(Cl)C(=O)[C@]2([C@H]3C4=C([Si](C(C)C)(C(C)C)C(C)C)c5c([C@@]4(c4c3ccc3ccccc43)[C@]2(C1=O)C#N)c1ccccc1cc5)C#N.O(CC)C(=O)C |
| Title of publication | Pentalenes with novel topologies: exploiting the cascade carbopalladation reaction between alkynes and gem-dibromoolefins |
| Authors of publication | London, Gábor; von Wantoch Rekowski, Margarete; Dumele, Oliver; Schweizer, W. Bernd; Gisselbrecht, Jean-Paul; Boudon, Corinne; Diederich, François |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 965 |
| a | 20.094 ± 0.007 Å |
| b | 17.545 ± 0.006 Å |
| c | 24.43 ± 0.008 Å |
| α | 90° |
| β | 112.452 ± 0.005° |
| γ | 90° |
| Cell volume | 7960 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.2916 |
| Residual factor for significantly intense reflections | 0.2692 |
| Weighted residual factors for significantly intense reflections | 0.6166 |
| Weighted residual factors for all reflections included in the refinement | 0.6271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.589 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1513669.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513669.cif |
| 105104 | 2014-03-11 | cif/ Adding structures of 1513668, 1513669, 1513670, 1513671, 1513672 via cif-deposit CGI script. |
1513669.cif |
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Users of the data should acknowledge the original authors of the
structural data.