Information card for entry 1570035

Structure parameters

• Formula: C98.03 H60.19 Br1.06 In3.06 N4.67 O13
• Calculated formula: C98 H60.185 Br0.065 In3.065 N4.66667 O13
• 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: 57.8453 ± 0.0008 Å
• b: 57.8453 ± 0.0008 Å
• c: 57.8453 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 193555 ± 5 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: 0.0966
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No