Information card for entry 2217535

Structure parameters

• Chemical name: Diaquabis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato- κ^3^N,N',O](nitrato-κ^2^O,O')lanthanum(III) monohydrate
• Formula: C22 H26 La N7 O10
• Calculated formula: C22 H26 La N7 O10
• SMILES: [La]12345([n]6c(C(=O)O3)cccc6n3[n]1c(cc3C)C)([n]1c(C(=O)O4)cccc1n1[n]2c(cc1C)C)(ON(=[O]5)=O)([OH2])[OH2].O
• Title of publication: Diaquabis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>](nitrato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III) monohydrate
• Authors of publication: Kai, Zhao; Yin, Xian-Hong; Yu, Feng; Jie, Zhu; Lin, Cui-Wu; Fu, Fei-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m410 - m410
• a: 17.396 ± 0.002 Å
• b: 15.027 ± 0.0018 Å
• c: 10.1607 ± 0.0013 Å
• α: 90°
• β: 94.737 ± 0.002°
• γ: 90°
• Cell volume: 2647 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes