Information card for entry 4349812

Structure parameters

• Formula: C41 H42 Mg2 N2 O15
• Calculated formula: C41 H42 Mg2 N2 O15
• 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: 12.5932 ± 0.0002 Å
• b: 18.4157 ± 0.0004 Å
• c: 33.2641 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7714.4 ± 0.2 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: 0.0663
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No