Information card for entry 2016672

Structure parameters

• Chemical name: catena-poly[[[heptaaqualanthanum(III)]-μ-1,3-dioxo-2-oxa-1H,3H-phenalene- 6,7-dicarboxylato-κ^2^O^6^:O^7^] hemi(4,8-dicarboxynaphthalene-1,5-dicarboxylate) dihydrate]
• Formula: C21 H25 La O20
• Calculated formula: C21 H25 La O20
• SMILES: [La]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OC(=O)c1ccc2C(=O)OC(=O)c3ccc(c1c23)C(=O)O[La]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OC(=O)c1ccc2C(=O)OC(=O)c3ccc(c1c23)C(=O)[O-].OC(=O)c1ccc(c2c(C(=O)O)ccc(c12)C(=O)[O-])C(=O)[O-].O.O.O.O
• Title of publication: The first coordination polymer of lanthanum(III) with a naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride derivative
• Authors of publication: Koner, Rajesh; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m264 - m266
• a: 6.6222 ± 0.0002 Å
• b: 9.4831 ± 0.0002 Å
• c: 20.5543 ± 0.0007 Å
• α: 91.3625 ± 0.0009°
• β: 98.9233 ± 0.0012°
• γ: 94.5506 ± 0.0014°
• Cell volume: 1270.29 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes