Information card for entry 1547066

Structure parameters

• Formula: C213.35 H122.46 B3 Cl0.88 F60 N6 O7
• Calculated formula: C213.348 H123.348 B3 Cl0.884 F60 N6 O7
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B-](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.Fc1c(F)c(F)c(F)c(F)c1[B-](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.Fc1c(F)c(F)c(F)c(F)c1[B-](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.O(C)c1ccc(N2c3c4ccccc4c(N(c4ccc(N(c5c6ccccc6c(N(c6ccc(N(c7c8ccccc8c(N(c8ccc2cc8)c2ccc(OC)cc2)c2ccccc72)c2ccc(OC)cc2)cc6)c2ccc(OC)cc2)c2ccccc52)c2ccc(OC)cc2)cc4)c2ccc(OC)cc2)c2ccccc32)cc1.O.c1cccc(c1)C.c1c(cccc1)C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Isolable Triradical Trication of Hexaaza[16]paracyclophane with Embedded 9,10-Anthrylenes: A Frustrated Three-Spin System.
• Authors of publication: Kurata, Ryohei; Sakamaki, Daisuke; Uebe, Masashi; Kinoshita, Mariko; Iwanaga, Tetsuo; Matsumoto, Takashi; Ito, Akihiro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4371 - 4374
• a: 16.3119 Å
• b: 24.2584 Å
• c: 46.9151 Å
• α: 90°
• β: 93.504°
• γ: 90°
• Cell volume: 18529.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.3116
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No