Information card for entry 4131753

Structure parameters

• Formula: C174 H222 B6 Fe K N6 O12
• Calculated formula: C174 H222 B6 Fe K N6 O12
• Title of publication: Isolable Borane-Based Diradical and Triradical Fused by a Diamagnetic Transition Metal Ion.
• Authors of publication: Wang, Lei; Li, Jing; Zhang, Li; Fang, Yong; Chen, Chao; Zhao, Yue; Song, You; Deng, Liang; Tan, Gengwen; Wang, Xinping; Power, Philip P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 49
• Pages of publication: 17723 - 17726
• a: 29.65 ± 0.0018 Å
• b: 17.669 ± 0.0012 Å
• c: 31.499 ± 0.002 Å
• α: 90°
• β: 105.974 ± 0.002°
• γ: 90°
• Cell volume: 15864.7 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No