Information card for entry 7045380

Structure parameters

• Formula: C12 H20 N6 O2
• Calculated formula: C12 H20 N6 O2
• SMILES: n1nc(CN2CCOCC2)nnc1CN1CCOCC1
• Title of publication: Halide and hydroxide anion binding in water.
• Authors of publication: Savastano, M.; Bazzicalupi, C.; García-Gallarín, C; Giorgi, C.; López de la Torre, M D; Pichierri, F.; Bianchi, A.; Melguizo, M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 3329 - 3338
• a: 6.2753 ± 0.0004 Å
• b: 13.9813 ± 0.0008 Å
• c: 7.4837 ± 0.0004 Å
• α: 90°
• β: 97.11 ± 0.005°
• γ: 90°
• Cell volume: 651.55 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.658
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No