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Information card for entry 1501747
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Coordinates | 1501747.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | pentaguanidinium diethoxysolfo-fluoro-sulfate |
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Chemical name | pentaguanidinium diethoxysolfo-fluoro-sulfate |
Formula | C9 H40 F N15 O12 S3 |
Calculated formula | C9 H40 F N15 O12 S3 |
SMILES | [O-]S(=O)(=O)[O-].[NH2+]=C(N)N.[NH2+]=C(N)N.[NH2+]=C(N)N.[NH2+]=C(N)N.[NH2+]=C(N)N.CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].[F-] |
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 | 10.517 ± 0.002 Å |
b | 14.329 ± 0.003 Å |
c | 20.204 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3044.7 ± 1.1 Å3 |
Cell temperature | 200 ± 0.1 K |
Ambient diffraction temperature | 200 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0934 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0933 |
Weighted residual factors for all reflections included in the refinement | 0.1094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1501747.html
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