Information card for entry 4124265

Structure parameters

• Formula: C211 H172.5 B2 F44 Fe4 N51.5 O24 S12
• Calculated formula: C211 H172.5 B2 F44 Fe4 N51.5 O24 S12
• Title of publication: Post-assembly Modification of Tetrazine-Edged Fe(II)4L6 Tetrahedra.
• Authors of publication: Roberts, Derrick A.; Pilgrim, Ben S.; Cooper, Jonathan D.; Ronson, Tanya K.; Zarra, Salvatore; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10068 - 10071
• a: 25.1666 ± 0.0011 Å
• b: 25.5055 ± 0.0009 Å
• c: 37.0688 ± 0.0015 Å
• α: 90°
• β: 90.871 ± 0.002°
• γ: 90°
• Cell volume: 23791.2 ± 1.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• 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: 0.1357
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No