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Information card for entry 4503097
Preview
| Coordinates | 4503097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4,8,8-tetrafluoro-2,6-bis(ethynyl)pyrazabole |
|---|---|
| Formula | C10 H6 B2 F4 N4 |
| Calculated formula | C10 H6 B2 F4 N4 |
| SMILES | [B]1(F)([n]2cc(C#C)cn2[B](F)(F)[n]2cc(C#C)cn12)F |
| Title of publication | The Boat Conformation in Pyrazaboles. A Theoretical and Experimental Study† |
| Authors of publication | Cavero, Emma; Giménez, Raquel; Uriel, Santiago; Beltrán, Eduardo; Serrano, José Luis; Alkorta, Ibon; Elguero, José |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 838 |
| a | 10.9005 ± 0.0018 Å |
| b | 9.559 ± 0.0019 Å |
| c | 5.461 ± 0.003 Å |
| α | 90° |
| β | 101.39 ± 0.03° |
| γ | 90° |
| Cell volume | 557.8 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503097.cif |
| 179561 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30. |
4503097.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503097.cif |
| 41349 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503093, 4503094, 4503095, 4503096, 4503097 via cif-deposit CGI script. |
4503097.cif |
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Users of the data should acknowledge the original authors of the
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