Information card for entry 4329170

Structure parameters

• Formula: C58 H86 Cl4 Cu10 N12 O22 P6
• Calculated formula: C58 H86 Cl4 Cu10 N12 O22 P6
• SMILES: c1cccc2c3ccn4[n]3[Cu]3([n]12)[O]=P1(C(C)(C)C)O[Cu]256[n]7n8c(cc7)c7[n](cccc7)[Cu]78[OH]5[Cu]54([OH]36)[O]3P4(C(C)(C)C)[O]6[Cu]89%10[OH]%11[Cu]%12%13%14[O]%15P([O]2[Cu]%15(O1)([O]=P(O%12)(O[Cu]1%11[n]2ccccc2c2[n]1n9cc2)C(C)(C)C)[O]=4)(=[O][Cu]36([O]=P(O[Cu]1([n]2ccccc2c2ccn%13[n]12)[OH]%10%14)(O8)C(C)(C)C)OP(=[O]5)(O7)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Multicomponent Assembly of Anionic and Neutral Decanuclear Copper(II) Phosphonate Cages
• Authors of publication: Vadapalli Chandrasekhar; Loganathan Nagarajan; Sakiat Hossain; Kandasamy Gopal; Surajit Ghosh; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5605 - 5616
• a: 12.0048 ± 0.0018 Å
• b: 25.105 ± 0.004 Å
• c: 15.954 ± 0.002 Å
• α: 90°
• β: 106.272 ± 0.002°
• γ: 90°
• Cell volume: 4615.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No