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Information card for entry 2005349
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Coordinates | 2005349.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,6-Diammoniumhexane cyclohexaphosphate hexahydrate |
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Formula | C18 H66 N6 O24 P6 |
Calculated formula | C18 H66 N6 O24 P6 |
SMILES | C([NH3+])CCCCC[NH3+].C(CCCC[NH3+])C[NH3+].C(CCCCC[NH3+])[NH3+].P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O1)[O-].O.O.O.O.O.O |
Title of publication | 1,6-Hexanediammonium <i>cyclo</i>-Hexaphosphate Hexahydrate |
Authors of publication | Charfi, M.; Jouini, A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1996 |
Journal volume | 52 |
Journal issue | 9 |
Pages of publication | 2250 - 2253 |
a | 11.085 ± 0.003 Å |
b | 11.678 ± 0.004 Å |
c | 8.995 ± 0.004 Å |
α | 112.98 ± 0.03° |
β | 87.85 ± 0.03° |
γ | 104.9 ± 0.02° |
Cell volume | 1033.4 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0432 |
Residual factor for significantly intense reflections | 0.0282 |
Weighted residual factors for all reflections | 0.0954 |
Weighted residual factors for significantly intense reflections | 0.0709 |
Goodness-of-fit parameter for all reflections | 0.955 |
Goodness-of-fit parameter for significantly intense reflections | 0.778 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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