Information card for entry 4350820

Structure parameters

• Chemical name: heptakis(aqua)-(1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triolato)-neodymium(iii)
• Formula: C6 H14 N7 Nd O10
• Calculated formula: C6 H14 N7 Nd O10
• Title of publication: Two different pore architectures of cyamelurate-based metal-organic frameworks for highly selective CO2 capture under ambient conditions
• Authors of publication: Mohamed Essalhi; Midhun Mohan; Nour Dissem; Najmedinne Ferhi; Adela Abidi; Thierry Maris; Adam Duong
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2023
• Journal volume: 10
• Pages of publication: 1037 - 1048
• a: 11.9718 ± 0.0003 Å
• b: 6.8227 ± 0.0002 Å
• c: 16.7881 ± 0.0004 Å
• α: 90°
• β: 93.46 ± 0.001°
• γ: 90°
• Cell volume: 1368.75 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes