Information card for entry 4123196

Structure parameters

• Formula: C66 H74 I3 N9 O15
• Calculated formula: C66 H74 I3 N9 O15
• SMILES: c1cc2cc(c1)C(=O)NCCOc1ccc(OCCOCCOCCOCCOc3ccc(OCCNC2=O)cc3)cc1.[n+]1(cc2cc(c1)c1nnn(CCOc3ccc(OCCOCC=CCOCCOc4ccc(OCCn5nnc2c5I)cc4)cc3)c1I)C.[I-]
• 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: 13.857 ± 0.0004 Å
• b: 15.5217 ± 0.0007 Å
• c: 17.8913 ± 0.0006 Å
• α: 72.227 ± 0.003°
• β: 68.038 ± 0.003°
• γ: 83.956 ± 0.003°
• Cell volume: 3398.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0881
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No