Information card for entry 7118128

Structure parameters

• Common name: MOF-706 as-synthesized
• Formula: C22.5 H20.5 N2 Na4 O13
• Calculated formula: C22.5 H20.5 N2 Na4 O13
• SMILES: C([O-])(=O)C[C@H](NC(=O)c3ccc(cc3)c3ccc(cc3)C(=O)N[C@@H](CC(=O)[O-])C([O-])=O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].O.CO.O
• Title of publication: l-Aspartate links for stable sodium metal-organic frameworks.
• Authors of publication: Siman, Peter; Trickett, Christopher A.; Furukawa, Hiroyasu; Yaghi, Omar M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 98
• Pages of publication: 17463 - 17466
• a: 12.079 ± 0.0015 Å
• b: 5.2419 ± 0.0006 Å
• c: 21.254 ± 0.003 Å
• α: 90°
• β: 103.886 ± 0.006°
• γ: 90°
• Cell volume: 1306.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No