Information card for entry 4129084

Structure parameters

• Formula: C68 H67 N5 Ni O2
• Calculated formula: C68 H67 N5 Ni O2
• Title of publication: Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops.
• Authors of publication: Xu, Youzhi; Gsänger, Sebastian; Minameyer, Martin B.; Imaz, Inhar; Maspoch, Daniel; Shyshov, Oleksandr; Schwer, Fabian; Ribas, Xavi; Drewello, Thomas; Meyer, Bernd; von Delius, Max
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 46
• Pages of publication: 18500 - 18507
• a: 14.9071 ± 0.0005 Å
• b: 15.8745 ± 0.0005 Å
• c: 18.8299 ± 0.0006 Å
• α: 94.574 ± 0.003°
• β: 103.809 ± 0.003°
• γ: 110.373 ± 0.003°
• Cell volume: 3991.1 ± 0.3 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No