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Information card for entry 4340857
Preview
| Coordinates | 4340857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H31 B11 N2 |
|---|---|
| Calculated formula | C12 H31 B11 N2 |
| SMILES | [C]#[N][C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121C#C.[N+](CC)(CC)(CC)CC |
| Title of publication | Carba-closo-dodecaborate Anions with Two Functional Groups: [1-R-12-HC≡C-closo-1-CB11H10](-) (R = CN, NC, CO2H, C(O)NH2, NHC(O)H). |
| Authors of publication | Hailmann, Michael; Konieczka, Szymon Z.; Himmelspach, Alexander; Löblein, Jochen; Reiss, Guido J.; Finze, Maik |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 17 |
| Pages of publication | 9385 - 9399 |
| a | 9.2605 ± 0.0004 Å |
| b | 10.0555 ± 0.0004 Å |
| c | 22.8852 ± 0.0012 Å |
| α | 90° |
| β | 97.2 ± 0.004° |
| γ | 90° |
| Cell volume | 2114.24 ± 0.17 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179511 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/08. |
4340857.cif |
| 122975 | 2014-09-06 | cif/ Updating files of 4340857, 4340858, 4340859, 4340860, 4340861, 4340862 Original log message: Adding full bibliography for 4340857--4340862.cif. |
4340857.cif |
| 122300 | 2014-08-21 | cif/ Adding structures of 4340857, 4340858, 4340859, 4340860, 4340861, 4340862 via cif-deposit CGI script. |
4340857.cif |
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Users of the data should acknowledge the original authors of the
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