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Information card for entry 2022692
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| Coordinates | 2022692.cif |
|---|---|
| Structure factors | 2022692.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>closo</i>-9-[4-(Dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12) |
|---|---|
| Formula | C22 H29 B10 N |
| Calculated formula | C22 H29 B10 N |
| SMILES | N(c1ccc(cc1)[B]1234[BH]567[CH]89%10[CH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Pitfalls of a structure determination: The structure of closo-9-[4-(dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12) |
| Authors of publication | Milewski, Max; Caminade, Anne-Marie; Hey-Hawkins, Evamarie; Lönnecke, Peter |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 12 |
| a | 13.0128 ± 0.0002 Å |
| b | 27.1423 ± 0.0004 Å |
| c | 13.9114 ± 0.0003 Å |
| α | 90° |
| β | 109.485 ± 0.002° |
| γ | 90° |
| Cell volume | 4632.07 ± 0.15 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279133 (current) | 2022-11-09 | cif/ hkl/ Adding structures of 2022692 via cif-deposit CGI script. |
2022692.cif 2022692.hkl |
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Users of the data should acknowledge the original authors of the
structural data.