Information card for entry 1570027

Structure parameters

• Formula: C41 H18 Fe3 N1.33 O15 S6
• Calculated formula: C41 H14 Fe3 N1.33333 O15 S6
• Title of publication: Face-directed assembly of tailored isoreticular MOFs using centring structure-directing agents
• Authors of publication: Barsukova, Marina; Sapianik, Aleksandr; Guillerm, Vincent; Shkurenko, Aleksander; Shaikh, Aslam C.; Parvatkar, Prakash; Bhatt, Prashant M.; Bonneau, Mickaele; Alhaji, Abdulhadi; Shekhah, Osama; Balestra, Salvador R. G.; Semino, Rocio; Maurin, Guillaume; Eddaoudi, Mohamed
• Journal of publication: Nature Synthesis
• Year of publication: 2023
• Pages of publication: 1
• a: 44.6247 ± 0.0005 Å
• b: 44.6247 ± 0.0005 Å
• c: 44.6247 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 88864 ± 1.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No