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Information card for entry 2229328
Preview
| Coordinates | 2229328.cif |
|---|---|
| Structure factors | 2229328.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Azaniumylcarba-<i>closo</i>-dodecaborate ethanol monosolvate |
|---|---|
| Formula | C3 H20 B11 N O |
| Calculated formula | C3 H20 B11 N O |
| SMILES | [CH]1234[B]567([NH3])[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121.OCC |
| Title of publication | 2-Azaniumylcarba-<i>closo</i>-dodecaborate ethanol monosolvate |
| Authors of publication | Himmelspach, Alexander; Reiss, Guido J.; Finze, Maik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o704 |
| a | 9.5753 ± 0.0002 Å |
| b | 9.2549 ± 0.0002 Å |
| c | 13.9095 ± 0.0005 Å |
| α | 90° |
| β | 97.519 ± 0.003° |
| γ | 90° |
| Cell volume | 1222.04 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0321 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229328.cif 2229328.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229328.cif 2229328.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229328.cif 2229328.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. | 2229328.cif 2229328.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229328.cif 2229328.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229328.cif 2229328.hkl |
| 17373 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229328 via cif-deposit CGI script. |
2229328.cif |
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Users of the data should acknowledge the original authors of the
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