Information card for entry 4122154

Structure parameters

• Formula: C98 H72 F12 Fe2 N26 O12 S4
• Calculated formula: C97 H72 F9 Fe2 N26 O9 S3
• 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: 30.401 ± 0.002 Å
• b: 34.672 ± 0.002 Å
• c: 21.1517 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22295 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.3238
• Weighted residual factors for all reflections included in the refinement: 0.3397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No