Information card for entry 4111398

Structure parameters

• Formula: C11 H18 Br2 N4
• Calculated formula: C11 H18 Br2 N4
• SMILES: [Br-].[Br-].Cn1c[n+](cc1)CCCn1cc[n+](c1)C
• Title of publication: Structure and Properties of High Stability Geminal Dicationic Ionic Liquids
• Authors of publication: Jared L. Anderson; Rongfang Ding; Arkady Ellern; Daniel W. Armstrong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 593 - 604
• a: 5.0921 ± 0.0007 Å
• b: 11.1143 ± 0.0014 Å
• c: 13.5598 ± 0.0017 Å
• α: 76.565 ± 0.002°
• β: 80.455 ± 0.002°
• γ: 84.162 ± 0.002°
• Cell volume: 734.48 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No