Information card for entry 2234864

Structure parameters

• Chemical name: Guanidinium bromide‒18-crown-6 (2/1)
• Formula: C14 H36 Br2 N6 O6
• Calculated formula: C14 H36 Br2 N6 O6
• SMILES: C(=[NH2+])(N)N.C1COCCOCCOCCOCCOCCO1.[Br-].C(=[NH2+])(N)N.[Br-]
• Title of publication: Guanidinium bromide‒18-crown-6 (2/1)
• Authors of publication: Wang, Yu-feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1530
• a: 8.9354 ± 0.0018 Å
• b: 9.86 ± 0.002 Å
• c: 14.306 ± 0.003 Å
• α: 90°
• β: 101.39 ± 0.03°
• γ: 90°
• Cell volume: 1235.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0818
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes