Information card for entry 4123197

Structure parameters

• Formula: C66 H74 I2 N9 O17 S0.5
• Calculated formula: C66 H74 I2 N9 O17 S0.5
• 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: 13.3432 ± 0.0003 Å
• b: 16.0601 ± 0.0004 Å
• c: 19.3748 ± 0.0005 Å
• α: 78.747 ± 0.002°
• β: 89.835 ± 0.002°
• γ: 67.026 ± 0.002°
• Cell volume: 3736.71 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections: 0.2049
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9839
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No