Information card for entry 7104338

Structure parameters

• Formula: C87 H85 Cl3 F8 I4 N12
• Calculated formula: C87 H85 Cl3 F8 I4 N12
• Title of publication: Halogen bonding drives the self-assembly of piperazine cyclophanes into tubular structures.
• Authors of publication: Raatikainen, Kari; Huuskonen, Juhani; Lahtinen, Manu; Metrangolo, Pierangelo; Rissanen, Kari
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2160 - 2162
• a: 5.9855 ± 0.0002 Å
• b: 33.665 ± 0.001 Å
• c: 22.8345 ± 0.0008 Å
• α: 90°
• β: 95.906 ± 0.002°
• γ: 90°
• Cell volume: 4576.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No