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Information card for entry 4072030
Preview
| Coordinates | 4072030.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H22 B20 |
|---|---|
| Calculated formula | C4 H22 B20 |
| SMILES | [BH]1234[BH]567[BH]89%10[C]%1126([BH]263[BH]3%12%13[BH]%14%15%16[BH]15([BH]78%14[BH]%10%13%16[CH]9%116%12)[BH]423%15)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[CH]347[BH]475[BH]568[BH]691[BH]1%102[BH]%1134[BH]7561 |
| Title of publication | A Facile and Practical Synthetic Route to 1,1′-Bis(o-carborane) |
| Authors of publication | Ren, Shikuo; Xie, Zuowei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 5167 |
| a | 7.0165 ± 0.0012 Å |
| b | 9.8852 ± 0.0016 Å |
| c | 12.375 ± 0.002 Å |
| α | 90° |
| β | 90.44 ± 0.003° |
| γ | 90° |
| Cell volume | 858.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.2103 |
| Weighted residual factors for all reflections included in the refinement | 0.2311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178609 (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 4/07/20. |
4072030.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072030.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072030.cif |
| 44184 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072030, 4072031 via cif-deposit CGI script. |
4072030.cif |
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Users of the data should acknowledge the original authors of the
structural data.