Information card for entry 4125564

Structure parameters

• Formula: C36 H28 I2 N8 O8 S6
• Calculated formula: C36 H28 I2 N8 O8 S6
• Title of publication: C-I···π Halogen Bonding Driven Supramolecular Helix of Bilateral N-Amidothioureas Bearing β-Turns.
• Authors of publication: Cao, Jinlian; Yan, Xiaosheng; He, Wenbin; Li, Xiaorui; Li, Zhao; Mo, Yirong; Liu, Maili; Jiang, Yun-Bao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 19
• Pages of publication: 6605 - 6610
• a: 10.1456 ± 0.0006 Å
• b: 14.9723 ± 0.0008 Å
• c: 17.5828 ± 0.0009 Å
• α: 65.938 ± 0.005°
• β: 87.435 ± 0.004°
• γ: 88.087 ± 0.004°
• Cell volume: 2436 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No