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Information card for entry 4076333
Preview
| Coordinates | 4076333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H30 B18 Co N O |
|---|---|
| Calculated formula | C11 H30 B18 Co N O |
| SMILES | [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1029[B]294([BH]43%12[BH]3%13%14[BH]%121%15[BH]%11%102[BH]943%12)OC)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[B]168([BH]874[BH]49%10[BH]75%11[BH]321[BH]6847)C[n+]1ccccc1 |
| Title of publication | The Zwitterion [8,8′-μ-CH2O(CH3)-(1,2-C2B9H10)2-3,3′-Co]0as a Versatile Building Block To Introduce Cobalt Bis(Dicarbollide) Ion into Organic Molecules |
| Authors of publication | Plešek, Jaromír; Grüner, Bohumír; Šícha, Václav; Bőhmer, Volker; Císařová, Ivana |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 5 |
| Pages of publication | 1703 |
| a | 13.3333 ± 0.0002 Å |
| b | 12.9059 ± 0.0002 Å |
| c | 13.5899 ± 0.0002 Å |
| α | 90° |
| β | 105.958 ± 0.0008° |
| γ | 90° |
| Cell volume | 2248.41 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0288 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178652 (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 4/07/63. |
4076333.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076333.cif |
| 51929 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076332, 4076333, 4076334, 4076335, 4076336, 4076337 via cif-deposit CGI script. |
4076333.cif |
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Users of the data should acknowledge the original authors of the
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