Information card for entry 4123193

Structure parameters

• Formula: C26 H40 Cl I2 N7
• Calculated formula: C26 H40 Cl I2 N7
• SMILES: [n+]1(cc(cc(c1)c1nnn(c1I)CCCCCCCC)c1nnn(c1I)CCCCCCCC)C.[Cl-]
• Title of publication: Evidence for halogen bond covalency in acyclic and interlocked halogen-bonding receptor anion recognition.
• Authors of publication: Robinson, Sean W.; Mustoe, Chantal L.; White, Nicholas G.; Brown, Asha; Thompson, Amber L.; Kennepohl, Pierre; Beer, Paul D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 1
• Pages of publication: 499 - 507
• a: 7.1984 ± 0.0003 Å
• b: 11.0786 ± 0.0004 Å
• c: 20.0022 ± 0.0008 Å
• α: 86.3176 ± 0.0015°
• β: 86.4171 ± 0.0014°
• γ: 89.6638 ± 0.0019°
• Cell volume: 1588.73 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9549
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No