Information card for entry 1547065

Structure parameters

• Formula: C132 H138 N6 O6
• Calculated formula: C132 H138 N6 O6
• SMILES: O(c1ccc(N2c3c4ccccc4c(N(c4ccc(OC)cc4)c4ccc(N(c5c6ccccc6c(N(c6ccc(OC)cc6)c6ccc(N(c7c8ccccc8c(N(c8ccc2cc8)c2ccc(OC)cc2)c2ccccc72)c2ccc(OC)cc2)cc6)c2ccccc52)c2ccc(OC)cc2)cc4)c2ccccc32)cc1)C.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1
• 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: 12.217 ± 0.004 Å
• b: 20.357 ± 0.005 Å
• c: 22.761 ± 0.006 Å
• α: 74.897 ± 0.011°
• β: 85.716 ± 0.014°
• γ: 85.813 ± 0.013°
• Cell volume: 5441 ± 3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1942
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No