Information card for entry 4122157

Structure parameters

• Formula: C115 H90 F21 Fe2 N24 O6 P3 S
• Calculated formula: C115 H84 F21 Fe2 N24 O6 P3 S
• Title of publication: Post-assembly Modification of Kinetically Metastable Fe(II)2L3 Triple Helicates.
• Authors of publication: Roberts, Derrick A.; Castilla, Ana M.; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8201 - 8204
• a: 12.7077 ± 0.0003 Å
• b: 21.2365 ± 0.0005 Å
• c: 43.5084 ± 0.001 Å
• α: 90°
• β: 96.094 ± 0.001°
• γ: 90°
• Cell volume: 11675.1 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1403
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2833
• Weighted residual factors for all reflections included in the refinement: 0.3081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No