Information card for entry 4339553

Structure parameters

• Formula: C41 H57 Mn N4 O11 P
• Calculated formula: C41 H57 Mn N4 O11 P
• SMILES: [Mn]123456OC(=O)C[N]74CC[N]3(CC[N]6(CC[N]5(CC7)CC(=O)O1)CC(=O)O2)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.OC
• Title of publication: Synthesis and structural characterization of complexes of a DO3A-conjugated triphenylphosphonium cation with diagnostically important metal ions.
• Authors of publication: Yang, Chang-Tong; Li, Yongxin; Liu, Shuang
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8988 - 8997
• a: 12.8899 ± 0.0009 Å
• b: 19.1761 ± 0.001 Å
• c: 17.196 ± 0.0013 Å
• α: 90°
• β: 103.841 ± 0.004°
• γ: 90°
• Cell volume: 4127.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.098
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No