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Information card for entry 1520522
Preview
| Coordinates | 1520522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H44 B2 N2 O2 |
|---|---|
| Calculated formula | C46 H44 B2 N2 O2 |
| SMILES | [O]1=C2C=C3C(=[O][B](n4c3c(c(c4C)CC)C)(c3ccccc3)c3ccccc3)C=C2c2n(c(c(c2C)CC)C)[B]1(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, Absorption, and Electrochemical Properties of Quinoid-Type Bisboron Complexes with Highly Symmetrical Structures. |
| Authors of publication | Kubota, Yasuhiro; Niwa, Takahiro; Jin, Jiye; Funabiki, Kazumasa; Matsui, Masaki |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3174 - 3177 |
| a | 7.274 ± 0.003 Å |
| b | 17.864 ± 0.006 Å |
| c | 15.322 ± 0.007 Å |
| α | 90° |
| β | 100.332 ± 0.016° |
| γ | 90° |
| Cell volume | 1958.7 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1184 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520522.cif |
| 140276 | 2015-07-05 | cif/ Updating files of 1520522, 1520523 Original log message: Adding full bibliography for 1520522--1520523.cif. |
1520522.cif |
| 139114 | 2015-06-12 | cif/ Adding structures of 1520522 via cif-deposit CGI script. |
1520522.cif |
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Users of the data should acknowledge the original authors of the
structural data.