Information card for entry 1547064

Structure parameters

• Formula: C102.5 H75.5 Cl12.75 N6
• Calculated formula: C102.5 H75.5 Cl12.75 N6
• 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: 24.334 ± 0.005 Å
• b: 13.557 ± 0.003 Å
• c: 27.189 ± 0.005 Å
• α: 90°
• β: 90.828 ± 0.003°
• γ: 90°
• Cell volume: 8969 ± 3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.2403
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.2926
• Weighted residual factors for all reflections included in the refinement: 0.3692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No