Information card for entry 7229368

Structure parameters

• Formula: C20 H30 Li2 N2 O12
• Calculated formula: C20 H30 Li2 N2 O12
• SMILES: c1(C(=O)[O-])c(cc(c(c1)Nc1ccccc1)C(=O)[O-])Nc1ccccc1.[Li]([OH2])([OH2])([OH2])[OH2].[Li]([OH2])([OH2])([OH2])[OH2]
• Title of publication: Investigating the crystal structures of alkaline and alkaline-earth metal salts of 2,5-(dianilino)terephthalic acid
• Authors of publication: Quarez, Eric; Deunf, Elise; Cadiou, Vincent; Gutel, Thibaut; Boucher, Florent; Guyomard, Dominique; Dolhem, Franck; Poizot, Philippe
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 11.955 ± 0.002 Å
• b: 6.2885 ± 0.0004 Å
• c: 16.03 ± 0.002 Å
• α: 90°
• β: 91.726 ± 0.012°
• γ: 90°
• Cell volume: 1204.6 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for significantly intense reflections: 1.41
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No