Information card for entry 7133055

Structure parameters

• Formula: C58.06 H70.12 Cl4.12 F4 I2 N6 O9 Se
• Calculated formula: C56 H66 F4 I2 N6 O9 Se
• Title of publication: Multiple non-covalent-interaction-directed supramolecular double helices: the orthogonality of hydrogen, halogen and chalcogen bonding.
• Authors of publication: Liu, Chuan-Zhi; Zhang, Chi; Li, Zhong-Yi; Chen, Jiale; Wang, Tonglu; Zhang, Xiang-Kun; Yan, Meng; Zhai, Bin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 47
• Pages of publication: 6063 - 6066
• a: 21.6338 ± 0.0003 Å
• b: 28.0204 ± 0.0003 Å
• c: 21.9354 ± 0.0003 Å
• α: 90°
• β: 98.596 ± 0.001°
• γ: 90°
• Cell volume: 13147.6 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No