Information card for entry 4501820

Structure parameters

• Formula: C46 H67 F4 I2 N9 O4
• Calculated formula: C46 H67 F4 I2 N9 O4
• 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: 18.9697 ± 0.0004 Å
• b: 26.6758 ± 0.0009 Å
• c: 10.5487 ± 0.0003 Å
• α: 90°
• β: 103.455 ± 0.002°
• γ: 90°
• Cell volume: 5191.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No