Information card for entry 4349811

Structure parameters

• Formula: C78 H75 Ca4 N3 O27
• Calculated formula: C78 H75 Ca4 N3 O27
• Title of publication: Selective CO2 adsorption in water-stable alkaline-earth based metal‒organic frameworks
• Authors of publication: Tang, Yiwen; Kourtellaris, Andreas; Tasiopoulos, Anastasios J.; Teat, Simon J.; Dubbeldam, David; Rothenberg, Gadi; Tanase, Stefania
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 541
• a: 22.398 ± 0.0012 Å
• b: 30.4685 ± 0.001 Å
• c: 26.8204 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18303.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1532
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No