Information card for entry 7045379

Structure parameters

• Formula: C14 H26 Cl2 N6 O2
• Calculated formula: C14 H26 Cl2 N6 O2
• SMILES: C(Cc1nnc(CC[NH+]2CCOCC2)nn1)[NH+]1CCOCC1.[Cl-].[Cl-]
• 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: 5.8409 ± 0.0002 Å
• b: 13.9837 ± 0.0007 Å
• c: 11.5093 ± 0.0005 Å
• α: 90 ± 0.005°
• β: 103.017 ± 0.004°
• γ: 90 ± 0.005°
• Cell volume: 915.89 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No