Information card for entry 4350821

Structure parameters

• Chemical name: catena-[bis(μ-1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triolato) -tetrakis(aqua)-neodymium(iii) tetrahydrate]
• Formula: C6 H8 N7 Nd O7
• Calculated formula: C6 H8 N7 Nd O7
• 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: 11.4684 ± 0.0003 Å
• b: 12.9539 ± 0.0003 Å
• c: 20.1278 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2990.2 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes