Information card for entry 7211366

Structure parameters

• Formula: C32 H38 F8 I6 N8 O2
• Calculated formula: C32 H38 F7.998 I6 N8 O2
• Title of publication: Short, strong halogen bonding in co-crystals of pyridyl bis-urea macrocycles and iodoperfluorocarbons
• Authors of publication: Geer, Michael F.; Mazzuca, James; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 9923
• a: 8.3319 ± 0.0015 Å
• b: 11.289 ± 0.002 Å
• c: 13.162 ± 0.002 Å
• α: 84.68 ± 0.004°
• β: 80.485 ± 0.004°
• γ: 74.665 ± 0.004°
• Cell volume: 1175.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No