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Information card for entry 4320657
Preview
| Coordinates | 4320657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H20 B2 F4 N2 O3 |
|---|---|
| Calculated formula | C28 H20 B2 F4 N2 O3 |
| SMILES | O1[B]2(Oc3c(C=[N]2CC[N]2=Cc4c(O[B]12c1ccc(F)cc1F)cccc4)cccc3)c1ccc(F)cc1F |
| Title of publication | Preparation of Seven- and Eight-Membered Boron Heterocycles from Different Salen Ligands and Arylboronic Acids |
| Authors of publication | Mario Sánchez; Herbert Höpfl; Maria-Eugenia Ochoa; Norberto Farfán; Rosa Santillan; Susana Rojas-Lima |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 6405 - 6412 |
| a | 9.735 ± 0.0004 Å |
| b | 21.4186 ± 0.0009 Å |
| c | 12.1635 ± 0.0005 Å |
| α | 90° |
| β | 100.936 ± 0.001° |
| γ | 90° |
| Cell volume | 2490.15 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.079 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.848 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4320657.cif |
| 179309 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/06. |
4320657.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320657.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320657.cif |
| 17853 | 2011-04-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4320657 via cif-deposit CGI script. |
4320657.cif |
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Users of the data should acknowledge the original authors of the
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