Information card for entry 4106287

Structure parameters

• Formula: C8 H18 Cl Li N2 O4
• Calculated formula: C8 H18 Cl Li N2 O4
• SMILES: C(C(=O)[O-])[NH+](C)C.[Cl-].[Li+].[O-]C(=O)C[NH+](C)C
• Title of publication: 2:1 Cocrystals of Homochiral and Achiral Amino Acid Zwitterions with Li+ Salts: Water-Stable Zeolitic and Diamondoid Metal-Organic Materials
• Authors of publication: Tien Teng Ong; Padmini Kavuru; Thanhha Nguyen; Ryan Cantwell; Łukasz Wojtas; Michael J. Zaworotko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9224 - 9227
• a: 14.0427 ± 0.0005 Å
• b: 14.6533 ± 0.0005 Å
• c: 12.4822 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.49 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No