Information card for entry 7214322

Structure parameters

• Formula: C28 H36 Br2 Cl2 N4 O2
• Calculated formula: C28 H36 Br2 Cl2 N4 O2
• SMILES: c1(n2c(c([n+]1Cc1cc(Cn3c([n+](c(c3C)C)Cc3cc(C2)ccc3)Cl)ccc1)C)C)Cl.[Br-].CO.[Br-].CO
• Title of publication: Observation of strong halogen bonds in the solid state structures of bis-haloimidazolium macrocycles
• Authors of publication: White, Nicholas G.; Caballero, Antonio; Beer, Paul D.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3722
• a: 8.1302 ± 0.0002 Å
• b: 11.0677 ± 0.0004 Å
• c: 17.3238 ± 0.0007 Å
• α: 90°
• β: 95.2468 ± 0.0012°
• γ: 90°
• Cell volume: 1552.31 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No