Information card for entry 2223600

Structure parameters

• Chemical name: Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato- κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)praseodymium(III) monohydrate
• Formula: C48 H47 N6 O7 Pr S3
• Calculated formula: C48 H47 N6 O7 Pr S3
• SMILES: [Pr]123(N=C=S)(N=C=S)(N=C=S)(Oc4c(cccc4[O]1C)/C=[NH+]/c1ccc(cc1)C)(Oc1c(cccc1[O]2C)/C=[NH+]/c1ccc(cc1)C)Oc1c(cccc1[O]3C)/C=[NH+]/c1ccc(cc1)C.O
• Title of publication: Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)praseodymium(III) monohydrate
• Authors of publication: Liu, Jian-Feng; Liu, Jia-Lu; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1269 - m1270
• a: 16.677 ± 0.0006 Å
• b: 14.242 ± 0.0005 Å
• c: 22.2021 ± 0.0008 Å
• α: 90°
• β: 105.81 ± 0.002°
• γ: 90°
• Cell volume: 5073.8 ± 0.3 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: 0.0683
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes