Information card for entry 4106286

Structure parameters

• Formula: C10 H18 Br Li N2 O4
• Calculated formula: C10 H18 Br Li N2 O4
• SMILES: C(=O)([C@H]1[NH2+]CCC1)[O-].[Br-].[Li+].C(=O)([C@@H]1CCC[NH2+]1)[O-]
• 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: 9.1703 ± 0.0003 Å
• b: 9.1703 ± 0.0003 Å
• c: 15.5694 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1309.3 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No