Information card for entry 4126939

Structure parameters

• Formula: C55 H65 N15 O10
• Calculated formula: C55 H65 N15 O10
• SMILES: O(c1c2Cc3c(OC)cc(c(OCCCN=N#N)c3)Cc3c(OC)cc(c(OCCCN=N#N)c3)Cc3c(OC)cc(c(OCCCN=N#N)c3)Cc3c(OC)cc(c(OCCCN=N#N)c3)Cc(c(OC)c2)c1)CCCN=N#N
• Title of publication: Rim-Differentiated C5-Symmetric Tiara-Pillar[5]arenes.
• Authors of publication: Guo, Minjie; Wang, Xuemei; Zhan, Caihong; Demay-Drouhard, Paul; Li, Wenjiao; Du, Ke; Olson, Mark A.; Zuilhof, Han; Sue, Andrew C.-H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.626 ± 0.0003 Å
• b: 14.7182 ± 0.0002 Å
• c: 17.313 ± 0.0004 Å
• α: 77.325 ± 0.0016°
• β: 80.6606 ± 0.0018°
• γ: 80.012 ± 0.0016°
• Cell volume: 3065.39 ± 0.11 ų
• Cell temperature: 100.01 ± 0.13 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No