Information card for entry 4132199

Structure parameters

• Formula: C84 H68 Al2 F48 N4 O8
• Calculated formula: C83.9936 H67.9952 Al2 F47.9904 N4 O8
• Title of publication: S = 1 Tetraazacyclophane Diradical Dication with Robust Stability: A Case of Low-Temperature One-Dimensional Antiferromagnetic Chain.
• Authors of publication: Wang, Wenqing; Chen, Chao; Shu, Chan; Rajca, Suchada; Wang, Xinping; Rajca, Andrzej
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 25
• Pages of publication: 7820 - 7826
• a: 14.0173 ± 0.0015 Å
• b: 15.6044 ± 0.0015 Å
• c: 21.793 ± 0.002 Å
• α: 81.23 ± 0.002°
• β: 83.509 ± 0.002°
• γ: 81.202 ± 0.002°
• Cell volume: 4636 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No