Information card for entry 1566782

Structure parameters

• Formula: C188.19 H213.43 N59.05 Ni6 O59.05
• Calculated formula: C188.184 H213.414 N59.046 Ni6 O59.046
• Title of publication: An electrically conductive metallocycle: densely packed molecular hexagons with π-stacked radicals
• Authors of publication: Cui, Mengxing; Murase, Ryuichi; Shen, Yongbing; Sato, Tetsu; Koyama, Shohei; Uchida, Kaiji; Tanabe, Tappei; Takaishi, Shinya; Yamashita, Masahiro; Iguchi, Hiroaki
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 45.98 ± 0.002 Å
• b: 45.98 ± 0.002 Å
• c: 9.5196 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17429.6 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2263
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No