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Information card for entry 7204366
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Coordinates | 7204366.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (Bis-quinuclidine-protonated) (urea-iodide) |
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Formula | C8 H17.5 I0.5 N3 O |
Calculated formula | C8 H17.5 I0.5 N3 O |
SMILES | [I-].O=C(N)N.[NH+]12CCC(CC1)CC2 |
Title of publication | Protonated bis(quinuclidine) included in layered bis(urea)‒bromide and -iodide hosts: new ternary urea inclusion compounds |
Authors of publication | Nicolás Yutronic; Juan Merchán; Guillermo González; María Teresa Garland |
Journal of publication | J. Chem. Soc., Perkin Trans. 2 |
Year of publication | 2002 |
Journal issue | 11 |
Pages of publication | 1956 - 1959 |
a | 20.51 ± 0.11 Å |
b | 7.34 ± 0.03 Å |
c | 8.17 ± 0.04 Å |
α | 90° |
β | 111.81 ± 0.08° |
γ | 90° |
Cell volume | 1142 ± 10 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0708 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1163 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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