Information card for entry 4001992

Structure parameters

• Formula: C98 H114 Cu3 N30 O34 P6
• Calculated formula: C98 H90 Cu3 N30 O34 P6
• 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: 21.231 ± 0.004 Å
• b: 23.026 ± 0.005 Å
• c: 24.026 ± 0.005 Å
• α: 90°
• β: 94.949 ± 0.004°
• γ: 90°
• Cell volume: 11702 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2151
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No