Information card for entry 1573932

Structure parameters

• Formula: C46 H20 Au N9
• Calculated formula: C46 H20 Au N9
• SMILES: C1=c2c3c(c4=Cc5c6c(c7=Cc8c9c(c%10C=c%11c%12c(c1[n]%11[Au](n8%10)([n]57)n24)cccc%12)cccc9)cccc6)cccc3.[c-]1(c(c(c(c1C#N)C#N)C#N)C#N)C#N
• 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: 7.2275 ± 0.0002 Å
• b: 29.8407 ± 0.0008 Å
• c: 30.6964 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6620.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.812 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No