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Information card for entry 2231091
Preview
| Coordinates | 2231091.cif |
|---|---|
| Structure factors | 2231091.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | [2.1.1]cryptand siliconhexafluoride |
|---|---|
| Chemical name | 4,7,13,18-Tetraoxa-1,10-diazoniabicyclo[8.5.5]icosane hexafluoridosilicate |
| Formula | C14 H30 F6 N2 O4 Si |
| Calculated formula | C14 H30 F6 N2 O4 Si |
| SMILES | C1COCCOCC[NH+]2CCOCC[NH+]1CCOCC2.F[Si](F)(F)(F)([F-])[F-] |
| Title of publication | 4,7,13,18-Tetraoxa-1,10-diazoniabicyclo[8.5.5]icosane hexafluoridosilicate |
| Authors of publication | Sen Gupta, Nalinava; Wragg, David S.; Tilset, Mats; Omtvedt, Jon Petter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1958 - o1959 |
| a | 10.05 ± 0.005 Å |
| b | 23.218 ± 0.005 Å |
| c | 8.031 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1874 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0774 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| 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 |
|---|---|---|---|
| 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. |
2231091.cif 2231091.hkl |
| 181232 | 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. |
2231091.cif 2231091.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. |
2231091.cif 2231091.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231091.cif 2231091.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. | 2231091.cif 2231091.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231091.cif 2231091.hkl |
| 26989 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231091 via cif-deposit CGI script. |
2231091.cif |
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Users of the data should acknowledge the original authors of the
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