Information card for entry 2207731

Structure parameters

• Chemical name: Diaquatetrakis(pyrazine-2-carboxylato-κ^2^O,N)thorium(IV) trihydrate
• Formula: C20 H22 N8 O13 Th
• Calculated formula: C20 H22 N8 O13 Th
• SMILES: [Th]1234([n]5c(cncc5)C(=O)O1)([n]1c(cncc1)C(=O)O2)([n]1c(cncc1)C(=O)O3)([n]1c(cncc1)C(=O)O4)([OH2])[OH2].O.O.O
• Title of publication: Diaquatetrakis(pyrazine-2-carboxylato-κ^2^<i>O</i>,<i>N</i>)thorium(IV) trihydrate
• Authors of publication: Premkumar, Thattan; Govindarajan, Subbiah; Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m98 - m100
• a: 7.908 ± 0.0016 Å
• b: 18.014 ± 0.004 Å
• c: 19.391 ± 0.004 Å
• α: 90°
• β: 95.7 ± 0.03°
• γ: 90°
• Cell volume: 2748.7 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes