Information card for entry 7209507

Structure parameters

• Formula: C17 H35 Br N2 O
• Calculated formula: C17 H35 Br N2 O
• SMILES: [Br-].O.n1(c(c([n+](c1)CCCCCC)C)C)CCCCCC
• Title of publication: Iodo-imidazolium salts: halogen bonding in crystals and anion-templated pseudorotaxanes
• Authors of publication: Caballero, Antonio; Bennett, Sam; Serpell, Christopher J.; Beer, Paul D.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3076
• a: 8.7542 ± 0.0002 Å
• b: 9.3695 ± 0.0002 Å
• c: 13.6378 ± 0.0004 Å
• α: 71.4823 ± 0.001°
• β: 74.1255 ± 0.0011°
• γ: 73.9467 ± 0.0011°
• Cell volume: 997.94 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No