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Information card for entry 2231063
Preview
| Coordinates | 2231063.cif |
|---|---|
| Structure factors | 2231063.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1,2-Dicarba-<i>closo</i>-dodecaboranyl)trimethylmethanaminium iodide |
|---|---|
| Formula | C6 H22 B10 I N |
| Calculated formula | C6 H22 B10 I N |
| SMILES | [I-].[N+](C[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%121[BH]18%10[BH]859[BH]596[BH]23([BH]%12185)[CH]47%119)(C)(C)C |
| Title of publication | (1,2-Dicarba-<i>closo</i>-dodecaboranyl)trimethylmethanaminium iodide |
| Authors of publication | Lee, Jong-Dae; Han, Won-Sik; Suh, Il-Hwan; Kang, Sang Ook |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2148 |
| a | 6.7435 ± 0.0014 Å |
| b | 25.013 ± 0.005 Å |
| c | 18.694 ± 0.004 Å |
| α | 90° |
| β | 94.8 ± 0.004° |
| γ | 90° |
| Cell volume | 3142.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231063.cif 2231063.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231063.cif 2231063.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231063.cif 2231063.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231063.cif 2231063.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231063.cif 2231063.hkl |
| 26955 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231063 via cif-deposit CGI script. |
2231063.cif |
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Users of the data should acknowledge the original authors of the
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