Information card for entry 2224400

Structure parameters

• Chemical name: Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolate- κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)lanthanum(III)
• Formula: C48 H45 La N6 O6 S3
• Calculated formula: C48 H45 La N6 O6 S3
• SMILES: [La]123(N=C=S)(N=C=S)(N=C=S)([O](c4cccc(/C=[NH+]/c5ccc(C)cc5)c4O1)C)([O](c1cccc(/C=[NH+]/c4ccc(C)cc4)c1O2)C)[O](c1cccc(/C=[NH+]/c2ccc(C)cc2)c1O3)C
• Title of publication: Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolate-κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)lanthanum(III)
• Authors of publication: Liu, Jian-Feng; Shen, Jin-Bei; Liu, Jia-Lu; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1650
• a: 16.7056 ± 0.0007 Å
• b: 14.2407 ± 0.0006 Å
• c: 22.2167 ± 0.001 Å
• α: 90°
• β: 106.156 ± 0.002°
• γ: 90°
• Cell volume: 5076.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes