Information card for entry 4334838

Structure parameters

• Formula: C48 H98 N15 O14 P
• Calculated formula: C48 H90 N15 O14 P
• SMILES: P(=O)([O-])([O-])[O-].O=C(NCC)Nc1ccccc1NC(=O)NCC.O=C(NCC)Nc1ccccc1NC(=O)NCC.O=C(NCC)Nc1ccccc1NC(=O)NCC.O.O.O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O
• 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: 24.135 ± 0.006 Å
• b: 13.34 ± 0.003 Å
• c: 22.62 ± 0.009 Å
• α: 90°
• β: 112.186 ± 0.003°
• γ: 90°
• Cell volume: 6744 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No