Information card for entry 1546197

Structure parameters

• Formula: C81.02 H72.05 Cl4.05 F12 N4 O8 Sb2
• Calculated formula: C81.024 H72.048 Cl4.048 F12 N4 O8 Sb2
• Title of publication: Tetraaza[1.1.1.1]m,p,m,p-cyclophane Diradical Dications Revisited: Tuning Spin States by Confronted Arenes.
• Authors of publication: Kurata, Ryohei; Sakamaki, Daisuke; Ito, Akihiro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3115 - 3118
• a: 13.5017 ± 0.0003 Å
• b: 18.3754 ± 0.0002 Å
• c: 16.0677 ± 0.0002 Å
• α: 90°
• β: 104.555 ± 0.0017°
• γ: 90°
• Cell volume: 3858.45 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No