Information card for entry 7134406

Structure parameters

• Formula: C168 H136 Cl16 Co4 N32
• Calculated formula: C168 H136 Cl16 Co4 N32
• Title of publication: Spin-state modulation by host–guest chemistry with cucurbiturils
• Authors of publication: Lu, Ke; Chen, Yu-Xiao; Hu, Jie-Sheng; Liu, Zhi-Kun; Shi, Xin-Li; Yu, Meng; Starikova, Alyona A.; Tao, Jun
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 39
• Pages of publication: 7137 - 7140
• a: 17.7001 ± 0.0003 Å
• b: 29.4982 ± 0.0006 Å
• c: 34.4252 ± 0.0006 Å
• α: 90°
• β: 90.631 ± 0.002°
• γ: 90°
• Cell volume: 17973 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No