Information card for entry 4501824

Structure parameters

• Formula: C66 H104 Cl6 F8 I4 N12 O9
• Calculated formula: C66 H105 Cl6 F8 I4 N12 O9
• Title of publication: Modulation of N···I and+N−H···Cl−···I Halogen Bonding: Folding, Inclusion, and Self-Assembly of Tri- and Tetraamino Piperazine Cyclophanes
• Authors of publication: Raatikainen, Kari; Rissanen, Kari
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3638
• a: 8.8485 ± 0.0002 Å
• b: 22.9558 ± 0.0005 Å
• c: 21.9893 ± 0.0004 Å
• α: 90°
• β: 92.028 ± 0.001°
• γ: 90°
• Cell volume: 4463.77 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No