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Information card for entry 1502248
Preview
| Coordinates | 1502248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-methoxyphenyl)-2,2-diphenyl-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide |
|---|---|
| Formula | C26 H22 B N O2 |
| Calculated formula | C26 H22 B N O2 |
| SMILES | O1[B]([N](=Cc2ccccc12)c1ccc(OC)cc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Facile synthesis of highly fluorescent Boranil complexes. |
| Authors of publication | Frath, Denis; Azizi, Sébastien; Ulrich, Gilles; Retailleau, Pascal; Ziessel, Raymond |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 3414 - 3417 |
| a | 8.9782 ± 0.0006 Å |
| b | 10.5876 ± 0.0007 Å |
| c | 12.1442 ± 0.0008 Å |
| α | 73.134 ± 0.005° |
| β | 83.769 ± 0.006° |
| γ | 71.394 ± 0.005° |
| Cell volume | 1046.84 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502248.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. |
1502248.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502248.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502248.cif |
| 35555 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502248 via cif-deposit CGI script. |
1502248.cif |
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