Information card for entry 1577450

Structure parameters

• Chemical name: NU-2502
• Formula: C24.98 H28.58 O20 Sc3
• Calculated formula: C20.184 H14.184 O17.592 Sc3
• Title of publication: Mapping the crystallization landscape of rare earth MOFs: a high-throughput investigation of structure, kinetics, and selectivity
• Authors of publication: Gaidimas, Madeleine A.; Kim, Gyu-Hee; Ye, Zi-Ming; Magdalenski, Julian S.; Barker, Nathaniel M.; Mandal, Abhijoy; Darvish, Kourosh; Kirlikovali, Kent O.; Bernales, Varinia; Aspuru-Guzik, Alán; Malliakas, Christos D.; Farha, Omar K.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 21.93313 ± 0.00013 Å
• b: 21.93313 ± 0.00013 Å
• c: 27.7225 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11549.5 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No