Information card for entry 7134565

Structure parameters

• Formula: C131 H53 N4 Ni S2 Ti3
• Calculated formula: C121 H44 N4 Ni Ti3.001
• Title of publication: Ti3C3@C2v(9)-C82: a double-butterfly tri-metal carbide cluster inside a fullerene cage
• Authors of publication: He, Zhiwen; Cao, Zhengkai; Yao, Yang-Rong; Chen, Ning
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 52
• Pages of publication: 9432 - 9435
• a: 26.6365 ± 0.0012 Å
• b: 17.0732 ± 0.0014 Å
• c: 17.8293 ± 0.0009 Å
• α: 90°
• β: 108.18 ± 0.005°
• γ: 90°
• Cell volume: 7703.5 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2019
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.2975
• Weighted residual factors for all reflections included in the refinement: 0.3357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No