Information card for entry 7208004

Structure parameters

• Common name: Sodium hydrogen bis(naproxate) methanol solvate
• Formula: C30 H35 Na O8
• Calculated formula: C30 H35 Na O8
• SMILES: [Na+].c12c(ccc(OC)c2)cc(cc1)[C@H](C)C(=O)O.[O-]C(=O)[C@H](c1cc3ccc(cc3cc1)OC)C.OC.OC
• Title of publication: Design and synthesis of solid state structures with conjugate acid‒base pair interactions
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3851
• a: 8.8921 ± 0.0012 Å
• b: 5.775 ± 0.0008 Å
• c: 26.92 ± 0.004 Å
• α: 90°
• β: 95.899 ± 0.003°
• γ: 90°
• Cell volume: 1375.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No