Information card for entry 4329166

Structure parameters

• Formula: C67 H99 Cu10 N8 O29 P6
• Calculated formula: C67 H99 Cu10 N8 O29 P6
• SMILES: C(C)(C)(C)P12[O]3[Cu]456[O]1[Cu]178[n]9n%10c(cc9)c9ccccc9[O](C)[Cu]9([O]1[Cu]1%11([n]%12n%13c(cc%12)c%12ccccc%12[O](C)[Cu]%13([O]71)([O]=P(O6)(C(C)(C)C)O8)[OH]C)[O]1P(=[O]5)(C(C)(C)C)[O]5[Cu]678[n]%12n%13c(cc%12)c%12ccccc%12[O]([Cu]%12([O]6[Cu]63([n]3n%14c(cc3)c3ccccc3[O]([Cu]%10%13%14([O]86)([O]=P(C(C)(C)C)(O7)O[Cu]15([O]=2)[O]=P(C(C)(C)C)(O%11)O9)[OH]C)C)[O]=P(C(C)(C)C)(O4)O%12)[OH]C)C)[OH]C
• 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: 13.044 ± 0.003 Å
• b: 16.077 ± 0.004 Å
• c: 26.441 ± 0.007 Å
• α: 80.781 ± 0.005°
• β: 77.499 ± 0.005°
• γ: 67.09 ± 0.004°
• Cell volume: 4969 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No