Information card for entry 7128188

Structure parameters

• Chemical name: (guanidinium)6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.7H2O
• Formula: C144 H170 Fe4 N48 O61
• Calculated formula: C144 H170 Fe4 N48 O61
• 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: 14.1272 ± 0.0012 Å
• b: 14.8356 ± 0.0014 Å
• c: 20.795 ± 0.0018 Å
• α: 89.584 ± 0.004°
• β: 74.544 ± 0.003°
• γ: 77.368 ± 0.004°
• Cell volume: 4093 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No