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Information card for entry 4071632
Preview
| Coordinates | 4071632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2,3,4,5-pentaphenylborole dianion |
|---|---|
| Formula | C42 H41 B K2 O2 |
| Calculated formula | C42 H41 B K2 O2 |
| SMILES | B1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[K][O]1CCCC1.[K][O]1CCCC1 |
| Title of publication | Synthesis and Structural Characterization of Pentaarylboroles and Their Dianions |
| Authors of publication | So, Cheuk-Wai; Watanabe, Daisuke; Wakamiya, Atsushi; Yamaguchi, Shigehiro |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 14 |
| Pages of publication | 3496 |
| a | 12.98 ± 0.003 Å |
| b | 13.155 ± 0.003 Å |
| c | 13.21 ± 0.003 Å |
| α | 106.095 ± 0.0016° |
| β | 112.617 ± 0.0017° |
| γ | 108.978 ± 0.0016° |
| Cell volume | 1747.4 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178605 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16. |
4071632.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071632.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071632.cif |
| 43954 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071628, 4071629, 4071630, 4071631, 4071632 via cif-deposit CGI script. |
4071632.cif |
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