Information card for entry 1563423

Structure parameters

• Formula: C68 H41 F15 N8 Ni O
• Calculated formula: C68 H41 F15 N8 Ni O
• Title of publication: Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
• Authors of publication: Sasano, Yoshifumi; Maeda, Hiromitsu; Tanaka, Hiroki; Haketa, Yohei; Kobayashi, Yoichi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Morimoto, Tatsuki; Yasuda, Nobuhiro; Sato, Ryuma; Shigeta, Yasuteru
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.493 ± 0.0004 Å
• b: 28.6109 ± 0.0013 Å
• c: 22.8426 ± 0.0009 Å
• α: 90°
• β: 96.787 ± 0.003°
• γ: 90°
• Cell volume: 5511.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.78192 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No