Information card for entry 4001996

Structure parameters

• Formula: C128 H148 Cu4 N40 O46 P8
• Calculated formula: C128 H120 Cu4 N38 O36.5 P8
• SMILES: [Cu]123([OH2])[n]4cc(NP(=O)(Nc5c[n]([Cu]6([OH2])([n]7cc(NP(=O)(Nc8c[n]1ccc8)c1ccccc1)ccc7)[n]1cc(NP(=O)(Nc7c[n]([Cu]8([OH2])([OH2])([n]9cc(NP(=O)(Nc%10c[n]6ccc%10)c6ccccc6)ccc9)[n]6cc(NP(=O)(Nc9c[n]([Cu]([OH2])([n]%10cc(NP(=O)(Nc%11c[n]8ccc%11)c8ccccc8)ccc%10)([n]8cc(NP(=O)(Nc%10c[n]2ccc%10)c2ccccc2)ccc8)[n]2cc(NP(=O)(Nc8c[n]3ccc8)c3ccccc3)ccc2)ccc9)c2ccccc2)ccc6)ccc7)c2ccccc2)ccc1)ccc5)c1ccccc1)ccc4.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O
• Title of publication: Anion Driven [CuIIL2]nFrameworks: Crystal Structures, Guest-Encapsulation, Dielectric, and Possible Ferroelectric Properties
• Authors of publication: Srivastava, Anant Kumar; Praveenkumar, B.; Mahawar, Indra Kumar; Divya, Pillutla; Shalini, S.; Boomishankar, Ramamoorthy
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 3811
• a: 21.364 ± 0.003 Å
• b: 22.855 ± 0.003 Å
• c: 33.322 ± 0.005 Å
• α: 90°
• β: 91.641 ± 0.003°
• γ: 90°
• Cell volume: 16264 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.258
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.3109
• Weighted residual factors for all reflections included in the refinement: 0.3633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No