Information card for entry 7128186

Structure parameters

• Chemical name: Na6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.5DMF.3Acetone.4H2O
• Formula: C90 H97 Fe2 N11 Na6 O36
• Calculated formula: C90 H97 Fe2 N11 Na6 O36
• Title of publication: A new class of anionic metallohelicates based on salicylic and terephthalic acid units, accessible in solution and by mechanochemistry.
• Authors of publication: Do, Jean-Louis; Titi, Hatem M.; Cuccia, Louis A.; Friščić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 42
• Pages of publication: 5143 - 5146
• a: 19.9223 ± 0.0009 Å
• b: 28.8141 ± 0.0014 Å
• c: 17.4931 ± 0.0007 Å
• α: 90°
• β: 97.02 ± 0.003°
• γ: 90°
• Cell volume: 9966.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1577
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.3298
• Weighted residual factors for all reflections included in the refinement: 0.3502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No