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Information card for entry 2005348
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Coordinates | 2005348.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Tris(1,4-butanediyldiammonium) bis(cyclotriphosphate) tetrahydrate ? |
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Formula | C12 H50 N6 O22 P6 |
Calculated formula | C12 H50 N6 O22 P6 |
SMILES | C(CCC[NH3+])[NH3+].[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+].P1(=O)([O-])OP(=O)([O-])OP(=O)(O1)[O-].O.O.P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.O.O |
Title of publication | Tris(1,4-butanediyldiammonium) Bis(cyclotriphosphate) Tetrahydrate |
Authors of publication | Thabet, H.; Jouini, A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1996 |
Journal volume | 52 |
Journal issue | 9 |
Pages of publication | 2248 - 2250 |
a | 8.243 ± 0.002 Å |
b | 9.079 ± 0.001 Å |
c | 12.039 ± 0.001 Å |
α | 92.93 ± 0.01° |
β | 93.31 ± 0.01° |
γ | 104.466 ± 0.008° |
Cell volume | 869 ± 0.2 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 | 0.0297 |
Residual factor for significantly intense reflections | 0.0263 |
Weighted residual factors for all reflections | 0.0766 |
Weighted residual factors for significantly intense reflections | 0.0745 |
Goodness-of-fit parameter for all reflections | 1.076 |
Goodness-of-fit parameter for significantly intense reflections | 1.1 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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