Information card for entry 4509679

Structure parameters

• Chemical name: 1,1'-Diphenyl-3,3'-xylylenediimidazolium bis(bromide)
• Formula: C26 H32 Br2 N4 O4
• Calculated formula: C26 H32 Br2 N4 O4
• SMILES: c1n(cc[n+]1c1ccccc1)Cc1ccc(Cn2c[n+](cc2)c2ccccc2)cc1.O.O.[Br-].O.O.[Br-]
• Title of publication: Development ofN,N′-Diaromatic Diimidazolium Cations: Arene Interactions for Highly Organized Crystalline Materials
• Authors of publication: Leclercq, Loïc; Noujeim, Nadim; Schmitzer, Andreea R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4784
• a: 12.2729 ± 0.0011 Å
• b: 7.323 ± 0.0008 Å
• c: 16.1223 ± 0.0014 Å
• α: 90°
• β: 111.966 ± 0.003°
• γ: 90°
• Cell volume: 1343.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No