Information card for entry 7211365

Structure parameters

• Formula: C30 H40 F4 I2 N8 O2
• Calculated formula: C30 H40 F4 I2 N8 O2
• SMILES: C1(=O)N2CN(CN1Cc1cccc(CN3C(=O)N(Cc4cccc(C2)n4)CN(C3)C(C)(C)C)n1)C(C)(C)C.IC(F)(F)C(F)(F)I
• 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: 9.372 ± 0.002 Å
• b: 9.757 ± 0.002 Å
• c: 10.799 ± 0.003 Å
• α: 77.105 ± 0.004°
• β: 84.963 ± 0.004°
• γ: 63.533 ± 0.004°
• Cell volume: 861.6 ± 0.4 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: 0.0375
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No