Information card for entry 4334834

Structure parameters

• Formula: C100 H132 K2 N18 O34 P2
• Calculated formula: C100 H132 K2 N18 O34 P2
• SMILES: [K]12345([O]=C(Nc6c(NC(=O)Nc7ccc(N(=O)=O)cc7)cccc6)Nc6ccc(N(=O)=O)cc6)[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.[K]12345([O]=C(Nc6ccc(N(=O)=O)cc6)Nc6ccccc6NC(=O)Nc6ccc(N(=O)=O)cc6)[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.P(=O)([O-])([O-])[O-].[P+](CCCC)(CCCC)(CCCC)CCCC.O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1
• Title of publication: Tris Chelating Phosphate Complexes of Bis(thio)urea Ligands
• Authors of publication: Rui Li; Yanxia Zhao; Shaoguang Li; Peiju Yang; Xiaojuan Huang; Xiao-Juan Yang; Biao Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5851 - 5860
• a: 15.349 ± 0.003 Å
• b: 17.38 ± 0.004 Å
• c: 25.465 ± 0.005 Å
• α: 109.489 ± 0.002°
• β: 106.656 ± 0.003°
• γ: 90.163 ± 0.003°
• Cell volume: 6099 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1392
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No