Information card for entry 7045378

Structure parameters

• Formula: C14 H26 Br2 N6 O2
• Calculated formula: C14 H26 Br2 N6 O2
• SMILES: [Br-].C(C[NH+]1CCOCC1)c1nnc(CC[NH+]2CCOCC2)nn1.[Br-]
• 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: 6.0275 ± 0.0006 Å
• b: 13.563 ± 0.0009 Å
• c: 11.9342 ± 0.0009 Å
• α: 90°
• β: 104.374 ± 0.008°
• γ: 90°
• Cell volume: 945.09 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No