Information card for entry 4132605

Structure parameters

• Formula: C450.5 H382.5 B16 F88 Fe8 N76
• Calculated formula: C450.5 H382.5 B11.15 F68.6 Fe8 N76
• Title of publication: Covalent Post-assembly Modification Triggers Multiple Structural Transformations of a Tetrazine-Edged Fe₄L₆ Tetrahedron.
• Authors of publication: Roberts, Derrick A.; Pilgrim, Ben S.; Sirvinskaite, Giedre; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9616 - 9623
• a: 43.0969 ± 0.0006 Å
• b: 37.9996 ± 0.0004 Å
• c: 36.5407 ± 0.0006 Å
• α: 90°
• β: 110.741 ± 0.002°
• γ: 90°
• Cell volume: 55963.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.1462
• Weighted residual factors for significantly intense reflections: 0.381
• Weighted residual factors for all reflections included in the refinement: 0.3952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No