Information card for entry 4111397

Structure parameters

• Formula: C13 H32 Br2 N2 O2
• Calculated formula: C13 H32 Br2 N2 O2
• SMILES: [Br-].[Br-].C1CCC[N+]1(CCC[N+]1(C)CCCC1)C.O.O
• 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: 6.8915 ± 0.0012 Å
• b: 7.0243 ± 0.0012 Å
• c: 10.7781 ± 0.0019 Å
• α: 103.58 ± 0.003°
• β: 93.139 ± 0.003°
• γ: 111.337 ± 0.003°
• Cell volume: 466.7 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No