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Information card for entry 2239081
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| Coordinates | 2239081.cif |
|---|---|
| Structure factors | 2239081.hkl |
| Original IUCr paper | HTML |
| Chemical name | Butane-1,4-diammonium hexafluorosilicate |
|---|---|
| Formula | C4 H14 F6 N2 Si |
| Calculated formula | C4 H14 F6 N2 Si |
| SMILES | C(CCC[NH3+])[NH3+].F[Si](F)(F)(F)([F-])[F-] |
| Title of publication | Butane-1,4-diammonium hexafluorosilicate |
| Authors of publication | Ouasri, Ali; Rhandour, Ali; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o174 |
| a | 5.796 ± 0.001 Å |
| b | 5.889 ± 0.001 Å |
| c | 7.774 ± 0.002 Å |
| α | 87.02 ± 0.01° |
| β | 82.15 ± 0.01° |
| γ | 61.87 ± 0.01° |
| Cell volume | 231.79 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2239081.cif 2239081.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239081.cif 2239081.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. |
2239081.cif 2239081.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239081.cif 2239081.hkl |
| 104966 | 2014-03-11 | cif/ hkl/ Adding structures of 2239081 via cif-deposit CGI script. |
2239081.cif 2239081.hkl |
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