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Information card for entry 1513670
Preview
| Coordinates | 1513670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H38 O2 Si |
|---|---|
| Calculated formula | C39 H38 O2 Si |
| SMILES | [Si](C1=C2[C@H]3c4ccc5ccccc5c4[C@]2(c2c4ccccc4ccc12)[C@H]1[C@@H]3C(=O)C=CC1=O)(C(C)C)(C(C)C)C(C)C.[Si](C1=C2[C@@H]3c4ccc5ccccc5c4[C@@]2(c2c4ccccc4ccc12)[C@@H]1[C@H]3C(=O)C=CC1=O)(C(C)C)(C(C)C)C(C)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 | 14.703 ± 0.015 Å |
| b | 14.833 ± 0.016 Å |
| c | 15.051 ± 0.016 Å |
| α | 85.804 ± 0.018° |
| β | 87.16 ± 0.019° |
| γ | 66.309 ± 0.015° |
| Cell volume | 2997 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2153 |
| Residual factor for significantly intense reflections | 0.1187 |
| Weighted residual factors for significantly intense reflections | 0.3035 |
| Weighted residual factors for all reflections included in the refinement | 0.3506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513670.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1513670.cif |
| 105104 | 2014-03-11 | cif/ Adding structures of 1513668, 1513669, 1513670, 1513671, 1513672 via cif-deposit CGI script. |
1513670.cif |
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Users of the data should acknowledge the original authors of the
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