Information card for entry 4122155

Structure parameters

• Formula: C104 H84 F12 Fe2 N20 O15 S4
• Calculated formula: C104 H84 F12 Fe2 N20 O15 S4
• 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: 12.0651 ± 0.0004 Å
• b: 20.7223 ± 0.0006 Å
• c: 45.3163 ± 0.0014 Å
• α: 90°
• β: 96.757 ± 0.002°
• γ: 90°
• Cell volume: 11251.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1684
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2999
• Weighted residual factors for all reflections included in the refinement: 0.3242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No