Information card for entry 7209807

Structure parameters

• Formula: C18 H8 F12 I2 N4 O
• Calculated formula: C18 H8 F12 I2 N4 O
• Title of publication: Halogen bond directionality translates tecton geometry into self-assembled architecture geometry
• Authors of publication: Saccone, Marco; Cavallo, Gabriella; Metrangolo, Pierangelo; Pace, Andrea; Pibiri, Ivana; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3102
• a: 13.1606 ± 0.0012 Å
• b: 5.5451 ± 0.0006 Å
• c: 31.302 ± 0.003 Å
• α: 90°
• β: 91.877 ± 0.01°
• γ: 90°
• Cell volume: 2283.1 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No