Information card for entry 7227269

Structure parameters

• Formula: C28 H18 F8 I4 N6 O2
• Calculated formula: C28 H18 F8 I4 N6 O2
• SMILES: C1(=O)NCc2cccc(CNC(=O)NCc3cccc(CN1)n3)n2.Fc1c(I)c(I)c(F)c(F)c1F.Fc1c(I)c(I)c(F)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: 4.6564 ± 0.0003 Å
• b: 12.7812 ± 0.0009 Å
• c: 14.2764 ± 0.0009 Å
• α: 104.509 ± 0.002°
• β: 96.086 ± 0.002°
• γ: 97.186 ± 0.002°
• Cell volume: 807.71 ± 0.09 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: 0.035
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No