Information card for entry 7227268

Structure parameters

• Formula: C22 H18 F4 I2 N6 O2
• Calculated formula: C22 H18 F4 I2 N6 O2
• SMILES: C1(=O)NCc2cccc(CNC(=O)NCc3nc(CN1)ccc3)n2.Ic1c(F)c(F)c(I)c(F)c1F
• Title of publication: Pillars of assembled pyridyl bis-urea macrocycles: a robust synthon to organize diiodotetrafluorobenzenes
• Authors of publication: Som, Bozumeh; Salpage, Sahan R.; Son, Juno; Gu, Bing; Karakalos, Stavros G.; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 484
• a: 4.5613 ± 0.0005 Å
• b: 10.2296 ± 0.0011 Å
• c: 13.7303 ± 0.0015 Å
• α: 80.28 ± 0.003°
• β: 83.693 ± 0.003°
• γ: 87.814 ± 0.003°
• Cell volume: 627.52 ± 0.12 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: 0.0313
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No