Information card for entry 4132200

Structure parameters

• Formula: C84 H68 Al2 F48 N4 O8
• Calculated formula: C84 H68 Al2 F48 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: 14.1081 ± 0.001 Å
• b: 15.6055 ± 0.0011 Å
• c: 21.8291 ± 0.0015 Å
• α: 81.4403 ± 0.0016°
• β: 83.4804 ± 0.0017°
• γ: 81.0841 ± 0.0018°
• Cell volume: 4674.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No