Information card for entry 7204366

Structure parameters

• Chemical name: (Bis-quinuclidine-protonated) (urea-iodide)
• 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 ų
• 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