Information card for entry 7247119

Structure parameters

• Chemical name: C72H72O60Fe4(CHBr3)2
• Formula: C74 H78 Br6 Fe4 N O60
• Calculated formula: C74 H78 Br6 Fe4 N O60
• Title of publication: Crystallographic and dielectric studies of tetrahedral {NH4@Fe4} crystallized with halomethane molecules
• Authors of publication: Matsumoto, Daiki; Tanaka, Chiaki; Fujibayashi, Masaru; Nishihara, Sadafumi; Takahashi, Kiyonori; Nakamura, Takayoshi; Akutagawa, Tomoyuki; Masuya-Suzuki, Atsuko; Tsunashima, Ryo
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 34
• Pages of publication: 4793 - 4797
• a: 27.5848 ± 0.0004 Å
• b: 17.97775 ± 0.0001 Å
• c: 15.1052 ± 0.0002 Å
• α: 90°
• β: 133.527 ± 0.003°
• γ: 90°
• Cell volume: 5431.2 ± 0.3 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No