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Information card for entry 2239042
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| Coordinates | 2239042.cif |
|---|---|
| Structure factors | 2239042.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Ethyl-3-methyl-1<i>H</i>-imidazol-3-ium spiropentaborate |
|---|---|
| Chemical name | 1-Ethyl-3-methyl-1<i>H</i>-imidazolium 4,8,10-tetrahydroxyspiro[5.5]pentaboroxan-6-uide |
| Formula | C6 H15 B5 N2 O10 |
| Calculated formula | C6 H15 B5 N2 O10 |
| SMILES | O1B(O[B]2(OB(OB(O2)O)O)OB1O)O.n1(cc[n+](CC)c1)C |
| Title of publication | 1-Ethyl-3-methyl-1<i>H</i>-imidazol-3-ium spiropentaborate |
| Authors of publication | Parker, T. Gannon; Pubbi, Divya; Beehler, Austin; Albrecht-Schmitt, Thomas E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o171 - o172 |
| a | 9.3599 ± 0.0012 Å |
| b | 15.1128 ± 0.0019 Å |
| c | 10.477 ± 0.0013 Å |
| α | 90° |
| β | 92.181 ± 0.002° |
| γ | 90° |
| Cell volume | 1480.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0411 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239042.cif 2239042.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239042.cif 2239042.hkl |
| 181309 | 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 2/23/90. |
2239042.cif 2239042.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. |
2239042.cif 2239042.hkl |
| 104888 | 2014-03-11 | cif/ hkl/ Adding structures of 2239042 via cif-deposit CGI script. |
2239042.cif 2239042.hkl |
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Users of the data should acknowledge the original authors of the
structural data.