Information card for entry 7104337

Structure parameters

• Formula: C79 H97 Cl3 F4 I2 N12
• Calculated formula: C79 H97 Cl3 F4 I2 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: 24.645 ± 0.0007 Å
• b: 5.8927 ± 0.0002 Å
• c: 27.7544 ± 0.0006 Å
• α: 90°
• β: 99.404 ± 0.002°
• γ: 90°
• Cell volume: 3976.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No