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Information card for entry 4028783
Preview
| Coordinates | 4028783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H56 B2 N2 |
|---|---|
| Calculated formula | C55 H56 B2 N2 |
| SMILES | [B]1([N](=C(c2c1cccc2)C1N(B(c2c1cccc2)c1c(cc(cc1C)C)C)Cc1ccccc1)Cc1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Modification and Unexpected Reactivity of 2-Borylbenzaldimines: Acylated and Silylated Derivatives as Well as Dimeric Compounds |
| Authors of publication | Benedikt Neue; Atsushi Wakamiya; Roland Fröhlich; Birgit Wibbeling; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 11747 - 11755 |
| a | 11.3808 ± 0.0014 Å |
| b | 13.1225 ± 0.0016 Å |
| c | 16.561 ± 0.002 Å |
| α | 76.31 ± 0.007° |
| β | 77.264 ± 0.007° |
| γ | 67.385 ± 0.006° |
| Cell volume | 2195 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028783.cif |
| 178466 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87. |
4028783.cif |
| 95562 | 2014-01-28 | cif/ Adding structures of 4028783 via cif-deposit CGI script. |
4028783.cif |
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Users of the data should acknowledge the original authors of the
structural data.