Information card for entry 1573933

Structure parameters

• Formula: C60 H20 Au B F20 N4
• Calculated formula: C60 H20 Au B F20 N4
• SMILES: [B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1cc2c3C=c4c5ccccc5c5=Cc6[n]7[Au]8([n]3c(=Cc3c9ccccc9c(n83)C=c7c3c6cccc3)c2cc1)n45
• Title of publication: Electrically conductive charge-segregated pseudo-polymorphs comprising highly planar expanded π-electronic cations.
• Authors of publication: Haketa, Yohei; Nakajima, Ryoya; Maruyama, Yuto; Tanaka, Hiroki; Choi, Wookjin; Seki, Shu; Sato, Shunsuke; Baba, Hitomi; Ishii, Yoshiki; Watanabe, Go; Bulgarevich, Kirill; Takimiya, Kazuo; Deguchi, Kenzo; Ohki, Shinobu; Hashi, Kenjiro; Nakanishi, Takashi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Ohta, Kazuchika; Maeda, Hiromitsu
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 4998 - 5006
• a: 7.6381 ± 0.0003 Å
• b: 27.9614 ± 0.0011 Å
• c: 28.9791 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6189.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No