Information card for entry 7119623

Structure parameters

• Formula: C152 H144 I10 N24 Na2 O18
• Calculated formula: C152 H144 I10 N24 Na2 O18
• SMILES: c12ccccc1cc1ccccc1c2Cn1n[n]2c(c1I)c1cccc(c1)c1nnn(c1I)c1cc(cc(c1)n1nnc(c1I)c1cccc(c1)c1nnn(c1I)Cc1c3ccccc3cc3ccccc13)C(=O)[O]1CC[O]3CC[O]4CC[O](C)[Na]134([O]=C(C)C)[n]1nn(Cc3c4ccccc4cc4ccccc34)c(c1c1cccc(c1)c1nnn(c1I)c1cc(cc(c1)n1nnc(c1I)c1cccc(c1)c1nnn(c1I)Cc1c3ccccc3cc3ccccc13)C(=O)[O]1CC[O]3CC[O]4CC[O](C)[Na]2134[O]=C(C)C)I.[I-].O=C(C)C.O=C(C)C.CC(=O)C.[I-].O=C(C)C.O=C(C)C.CC(=O)C
• Title of publication: Neutral iodotriazole foldamers as tetradentate halogen bonding anion receptors.
• Authors of publication: Borissov, Arseni; Lim, Jason Y. C.; Brown, Asha; Christensen, Kirsten E.; Thompson, Amber L.; Smith, Martin D.; Beer, Paul D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 2483 - 2486
• a: 14.322 ± 0.0004 Å
• b: 17.7665 ± 0.0005 Å
• c: 17.7815 ± 0.0005 Å
• α: 113.335 ± 0.002°
• β: 100.303 ± 0.002°
• γ: 93.903 ± 0.002°
• Cell volume: 4038.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections: 0.2929
• Weighted residual factors for significantly intense reflections: 0.2809
• Weighted residual factors for all reflections included in the refinement: 0.2929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9962
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No