Information card for entry 2103921

Structure parameters

• Common name: Lithium benzilate hemihydrate
• Formula: C14 H12 Li O3.5
• Calculated formula: C14 H12 Li O3.5
• SMILES: [Li]12OC(C([OH]1)(c1ccccc1)c1ccccc1)=[O][Li]1(OC(C([OH]1)(c1ccccc1)c1ccccc1)=O)[O]1C(=O)C(c3ccccc3)(c3ccccc3)[OH][Li]1([OH2])[O]=C([O]12)C(c2ccccc2)(c2ccccc2)[OH][Li]1[OH2]
• Title of publication: Structure of lithium benzilate hemihydrate solved by simulated annealing and difference Fourier synthesis from powder data
• Authors of publication: Mora, Asiloé J.; Fitch, Andrew N.; Ramirez, Belkis M.; Delgado, Gerzon E.; Brunelli, Michela; Wright, Jonathan
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: 378 - 383
• a: 34.1916 ± 0.0002 Å
• b: 5.5346 ± 0.0001 Å
• c: 14.0289 ± 0.0001 Å
• α: 90°
• β: 113.998 ± 0.001°
• γ: 90°
• Cell volume: 2425.3 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Diffraction radiation wavelength: 0.80303 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No