Information card for entry 4329167

Structure parameters

• Formula: C76 H172 Cu10 N12 O34 P10
• Calculated formula: C76 H172 Cu10 N12 O34 P10
• SMILES: C(C)(C)(C)P12=[O][Cu]3(n4[n](ccc4)[Cu]456[O]7P8(C(C)(C)C)=[O][Cu]9%10([O]%11P%12(C(C)(C)C)=[O][Cu]7%13([O]8[Cu]78%14n%15[n](ccc%15)[Cu]%15([O]=P(C(C)(C)C)(O[Cu]%16([n]%17n(ccc%17)[Cu]([O]=P(C(C)(C)C)(O7)O%13)([O]%14%16)OP(=O)(C(C)(C)C)O)([O]9%12)[O]8%15)O%10)OP(=O)(C(C)(C)C)O)[O]=P(C(C)(C)C)(O[Cu]7([n]8n(ccc8)[Cu]%11(O1)([O]47)[O]35)OP(=O)(C(C)(C)C)O)O6)O2)OP(=O)(O)C(C)(C)C.[NH+](CC)(CC)CC.N(CC)(CC)CC.[NH+](CC)(CC)CC.N(CC)(CC)CC
• 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: 14.4554 ± 0.0016 Å
• b: 15.6368 ± 0.0017 Å
• c: 16.3618 ± 0.0019 Å
• α: 98.349 ± 0.002°
• β: 113.954 ± 0.002°
• γ: 97.686 ± 0.002°
• Cell volume: 3267.2 ± 0.6 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: 0.1308
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No