Information card for entry 7226737

Structure parameters

• Formula: C61 H58 Cl2 N8 O2
• Calculated formula: C61 H59 Cl1.98 N8 O2
• 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: 9.6662 ± 0.0004 Å
• b: 18.89 ± 0.0008 Å
• c: 14.4567 ± 0.0006 Å
• α: 90°
• β: 91.464 ± 0.001°
• γ: 90°
• Cell volume: 2638.85 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No