Information card for entry 4334835

Structure parameters

• Formula: C67 H86 K2 N12 O29 S
• Calculated formula: C67 H86 K2 N12 O29 S
• SMILES: [K]123456(OS(=O)(=O)O1)[O]1CC[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC1.O=N(=O)c1ccc(NC(=O)Nc2ccccc2NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.O=N(=O)c1ccc(cc1)NC(Nc1c(NC(=O)Nc2ccc(N(=O)=O)cc2)cccc1)=O.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.CC(=O)C
• 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: 12.001 ± 0.0009 Å
• b: 15.0158 ± 0.0012 Å
• c: 22.815 ± 0.0018 Å
• α: 85.998 ± 0.001°
• β: 86.391 ± 0.001°
• γ: 71.308 ± 0.001°
• Cell volume: 3881.4 ± 0.5 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: 0.0471
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No