Information card for entry 7133056

Structure parameters

• Formula: C32 H34 F3 I N4 O5 Se
• Calculated formula: C32 H34 F3 I N4 O5 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: 9.5768 ± 0.0005 Å
• b: 10.0412 ± 0.0003 Å
• c: 18.3416 ± 0.0005 Å
• α: 96.6 ± 0.003°
• β: 101.321 ± 0.003°
• γ: 98.752 ± 0.003°
• Cell volume: 1690.13 ± 0.12 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No