Information card for entry 7118129

Structure parameters

• Common name: MOF-706 after supercritical CO2
• Formula: C22.25 H19.25 N2 Na4 O11.5
• Calculated formula: C22.25 H19.25 N2 Na4 O11.5
• SMILES: [Na+].O=C([C@H](CC([O-])=O)NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)N[C@H](C(=O)[O-])CC(=O)[O-])[O-].[Na+].OC.[Na+].[Na+].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: 11.9807 ± 0.0016 Å
• b: 5.2345 ± 0.0006 Å
• c: 21.796 ± 0.003 Å
• α: 90°
• β: 99.274 ± 0.01°
• γ: 90°
• Cell volume: 1349 ± 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: 0.1392
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.297
• Weighted residual factors for all reflections included in the refinement: 0.3174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 1.0333 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No