Information card for entry 7001885

Structure parameters

• Common name: metal phosphonate
• Formula: C60 H104 Cu16 N18 O34 P6
• Calculated formula: C60 H104 Cu16 N18 O34 P6
• SMILES: C1(C)=[O][Cu]23[n]4n(ccc4)[Cu]456[OH]2[Cu]278[n]9n(ccc9)[Cu]9([OH]42)[O]2P(=[O]6)(C(C)(C)C)O[Cu]46%10[O]=P%11(C(C)(C)C)[O]8[Cu]8%12%13[O]=P%14(C(C)(C)C)[O]%15[Cu]%16([N]#CC)([n]%17cccn%17[Cu]%17([OH]%16)[n]%16cccn%16[Cu](O1)([OH]%17)[O]3P(C(C)(C)C)(=[O]7)O8)[O]=C(C)O[Cu]1%15n3[n](ccc3)[Cu]37([O]6P(C(C)(C)C)(=[O]%13)[O]54)[OH]1[Cu]1([O]%11%12)(O%14)n4[n](ccc4)[Cu]4([OH]71)[O](P(C(C)(C)C)(=[O]3)O%10)[Cu]1([O]=C(C)O4)n3ccc[n]3[Cu]3([OH]1)n1ccc[n]1[Cu]2([OH]3)([O]=C(O9)C)[N]#CC
• Title of publication: A hexadecameric copper(II) phosphonate
• Authors of publication: Chandrasekhar, Vadapalli; Nagarajan, Loganathan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 34
• Pages of publication: 6712 - 6714
• a: 13.714 ± 0.005 Å
• b: 13.929 ± 0.005 Å
• c: 15.394 ± 0.005 Å
• α: 76.035 ± 0.005°
• β: 70.235 ± 0.005°
• γ: 85.334 ± 0.005°
• Cell volume: 2685.6 ± 1.6 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: 0.0827
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No