Information card for entry 7226736

Structure parameters

• Formula: C48 H34 N6 O2
• Calculated formula: C48 H34 N6 O2
• SMILES: C1(=O)NCc2ccc(cc2)C#Cc2nc(ccc2)C#Cc2ccc(cc2)CNC(=O)NCc2ccc(cc2)C#Cc2nc(ccc2)C#Cc2ccc(cc2)CN1
• Title of publication: Pyridyl-phenylethynylene Bis-Urea Macrocycle: Self-assembly and Utility as a Nanoreactor for the Selective Photoreaction of Isoprene
• Authors of publication: Salpage, Sahan R.; Xu, Yuewen; Som, Bozumeh; Sindt, Ammon J.; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 19.711 ± 0.005 Å
• b: 8.983 ± 0.002 Å
• c: 26.52 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4695.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No