Information card for entry 4501821

Structure parameters

• Formula: C78 H72 Cl3 F24 I12 N9 O3
• Calculated formula: C78 H72 Cl3 F24 I12 N9 O3
• 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: 15.0024 ± 0.0002 Å
• b: 28.0603 ± 0.0004 Å
• c: 23.8472 ± 0.0003 Å
• α: 90°
• β: 91.924 ± 0.0007°
• γ: 90°
• Cell volume: 10033.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No