Information card for entry 4500968

Structure parameters

• Formula: C66 H60 N14 O20 Pr2 S4
• Calculated formula: C66 H60 N14 O20 Pr2 S4
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Pr]123564(ON(=[O]1)=O)[O]1C(CNC(=S)NC(=O)c4ccccc4)=[O][Pr]471([n]1cccc7ccc9ccc[n]4c9c17)(ON(=[O]7)=O)([O]3C(=[O]5)CNC(=S)NC(=O)c1ccccc1)([O]=C(O6)CNC(=S)NC(=O)c1ccccc1)OC(=[O]2)CNC(=S)NC(=O)c1ccccc1.CO.CO
• Title of publication: Ligand-Directed Assembly of a Series of Complexes Bearing Thiourea-Based Carboxylates
• Authors of publication: Lu, Huijie; Zhu, Yanyan; Chen, Nan; Gao, Yongchao; Guo, Xiaofang; Li, Gang; Tang, Mingsheng
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5241
• a: 10.846 ± 0.002 Å
• b: 13.732 ± 0.003 Å
• c: 14.625 ± 0.003 Å
• α: 63.47 ± 0.03°
• β: 86.17 ± 0.03°
• γ: 70.77 ± 0.03°
• Cell volume: 1831.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No