Information card for entry 2013971

Structure parameters

• Chemical name: Tris{bis[hydrotris(1-pyrazolyl)borato-κ^2^N,N']iron(III)} hexaisothiocyanatoiron(III)
• Formula: C60 H60 B6 Fe4 N42 S6
• Calculated formula: C60 H60 B6 Fe4 N42 S6
• Title of publication: Tris{bis[hydrotris(1-pyrazolyl)borato-κ^3^<i>N</i>^2^,<i>N</i>^2'^,<i>N</i>^2''^]iron(III)} hexaisothiocyanatoiron(III)
• Authors of publication: Wang, Shi; Li, Yi-Zhi; Zuo, Jing-Lin; Li, Cheng-Hui; You, Xiao-Zeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m258 - m260
• a: 22.676 ± 0.002 Å
• b: 22.676 ± 0.002 Å
• c: 13.5195 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6020.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No