Information card for entry 4132607

Structure parameters

• Formula: C490 H507 F108 Fe8 N75 O24 P18
• Calculated formula: C490 H507 F78.6 Fe8 N75 O24 P13.1
• 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: 36.2842 ± 0.0007 Å
• b: 36.3797 ± 0.0006 Å
• c: 49.0016 ± 0.0009 Å
• α: 90°
• β: 95.956 ± 0.002°
• γ: 90°
• Cell volume: 64333 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1796
• Residual factor for significantly intense reflections: 0.1607
• Weighted residual factors for significantly intense reflections: 0.4251
• Weighted residual factors for all reflections included in the refinement: 0.4404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No