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Information card for entry 1501746
Preview
| Coordinates | 1501746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pentaguanidinium diethoxysolfo-fluoro-sulfate |
|---|---|
| Chemical name | pentaguanidinium diethoxysolfo-fluoro-sulfate |
| Formula | C9 H40 F N15 O12 S3 |
| Calculated formula | C9 H40 F N15 O12 S3 |
| SMILES | [F-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])OCC.S(=O)(=O)([O-])OCC |
| Title of publication | Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F. |
| Authors of publication | Szafrański, Marek |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 34 |
| Pages of publication | 10277 - 10284 |
| a | 20.353 ± 0.004 Å |
| b | 14.179 ± 0.003 Å |
| c | 10.415 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3005.6 ± 1.2 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501746.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501746.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501746.cif |
| 35095 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501746 via cif-deposit CGI script. |
1501746.cif |
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Users of the data should acknowledge the original authors of the
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