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Information card for entry 4066299
Preview
| Coordinates | 4066299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H50 B2 Br F30 N2 O2 |
|---|---|
| Calculated formula | C62 H50 B2 Br F30 N2 O2 |
| Title of publication | Frustrated Lewis Pairs and Ring-Opening of THF, Dioxane, and Thioxane† |
| Authors of publication | Birkmann, Birgit; Voss, Tanja; Geier, Stephen J.; Ullrich, Matthias; Kehr, Gerald; Erker, Gerhard; Stephan, Douglas W. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 5310 |
| a | 10.0758 ± 0.0006 Å |
| b | 13.0173 ± 0.0008 Å |
| c | 13.2239 ± 0.0007 Å |
| α | 67.466 ± 0.003° |
| β | 80.503 ± 0.003° |
| γ | 83.416 ± 0.003° |
| Cell volume | 1577.55 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4066299.cif |
| 178554 | 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 4/06/62. |
4066299.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066299.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066299.cif |
| 33853 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066294, 4066295, 4066296, 4066297, 4066298, 4066299, 4066300, 4066301, 4066302, 4066303, 4066304, 4066305, 4066306, 4066307 via cif-deposit CGI script. |
4066299.cif |
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Users of the data should acknowledge the original authors of the
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