Information card for entry 4123195

Structure parameters

• Formula: C66 H74 Br I2 N9 O15
• Calculated formula: C66 H74 Br I2 N9 O15
• 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: 13.9754 ± 0.0016 Å
• b: 15.0529 ± 0.0019 Å
• c: 17.8496 ± 0.0009 Å
• α: 73.074 ± 0.009°
• β: 69.278 ± 0.009°
• γ: 84.858 ± 0.01°
• Cell volume: 3359.6 ± 0.7 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: 0.148
• Residual factor for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections: 0.3519
• Weighted residual factors for significantly intense reflections: 0.2635
• Weighted residual factors for all reflections included in the refinement: 0.3518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0047
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No