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Information card for entry 4085241
Preview
| Coordinates | 4085241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H62 B22 Hg N2 |
|---|---|
| Calculated formula | C22 H62 B22 Hg N2 |
| SMILES | [BH]1234[BH]567[C]891([BH]1%105[BH]5%117[BH]726[B]26%11(C#C)[BH]%1115[BH]19%10[BH]538[BH]472[BH]6%1115)[Hg][C]1234[BH]567[BH]891[BH]1%103[BH]3%114[BH]425[BH]257[BH]768[BH]691[BH]1%10%11[BH]342[B]5761C#C.C(C)[N+](CC)(CC)CC.[N+](CC)(CC)(CC)CC |
| Title of publication | Salts of the Dianions [Hg(12-X-closo-1-CB11H10)2]2‒(X = I, C≡CH, C≡CFc, C≡CSiiPr3): Synthesis and Spectroscopic and Structural Characterization |
| Authors of publication | Himmelspach, Alexander; Warneke, Jonas; Schäfer, Marius; Hailmann, Michael; Finze, Maik |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 2 |
| Pages of publication | 462 |
| a | 18.2713 ± 0.0007 Å |
| b | 18.7533 ± 0.0009 Å |
| c | 16.8241 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5764.7 ± 0.4 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178741 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/52. |
4085241.cif |
| 130782 | 2015-02-04 | cif/ Updating files of 4085239, 4085240, 4085241, 4085242 Original log message: Adding full bibliography for 4085239--4085242.cif. |
4085241.cif |
| 129938 | 2015-01-17 | cif/ Adding structures of 4085239, 4085240, 4085241, 4085242 via cif-deposit CGI script. |
4085241.cif |
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Users of the data should acknowledge the original authors of the
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