Information card for entry 4301103

Structure parameters

• Formula: C59 H78 Cl2 Cu3 N6 O21 P2
• Calculated formula: C59 H78 Cl2 Cu3 N6 O21 P2
• SMILES: [Cu]12([n]3c(c4[n]2cccc4)cccc3)([O]=P2(O[Cu]3([n]4c(c5[n]3cccc5)cccc4)([O]=P(O1)(O[Cu]1([n]3c(c4[n]1cccc4)cccc3)(O2)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C.OC.OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Di-, Tri-, Tetra-, and Hexanuclear Copper(II) Mono-organophosphates: Structure and Nuclearity Dependence on the Choice of Phosphorus Substituents and Auxiliary N-Donor Ligands
• Authors of publication: Ramaswamy Murugavel; Subramaniam Kuppuswamy; Amarendra Nath Maity; Mayank Pratap Singh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 183 - 192
• a: 13.4608 ± 0.0003 Å
• b: 13.8104 ± 0.0004 Å
• c: 35.7174 ± 0.0009 Å
• α: 90°
• β: 92.906 ± 0.003°
• γ: 90°
• Cell volume: 6631.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No