Information card for entry 7060019

Structure parameters

• Formula: C28 H32 B2 F8 Fe3 N2 S2
• Calculated formula: C28 H32 B2 F8 Fe3 N2 S2
• Title of publication: Formation of iron(iii)‒thiolate metallocyclophane using a ferrocene-based bis-isocyanide
• Authors of publication: Huang, Yen-Chung; Lan, Wan-Yu; Ching, Wei-Min; Hsu, Sodio C. N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18242 - 18249
• a: 10.1086 ± 0.0003 Å
• b: 10.8254 ± 0.0003 Å
• c: 28.7588 ± 0.0007 Å
• α: 90°
• β: 94.881 ± 0.001°
• γ: 90°
• Cell volume: 3135.65 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No