Information card for entry 7236904

Structure parameters

• Formula: C120 H181.5 Cl12 N48 O78.75 P8 S8 Zn6
• Calculated formula: C120 H120 Cl12 N48 O78.75 P8 S8 Zn6
• Title of publication: Anion-induced ferroelectric polarization in a luminescent metal‒organic cage compound
• Authors of publication: Yadav, Ashok; Srivastava, Anant Kumar; Kulkarni, Priyangi; Divya, Pillutla; Steiner, Alexander; Praveenkumar, B.; Boomishankar, Ramamoorthy
• Journal of publication: J. Mater. Chem. C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 40
• Pages of publication: 10624
• a: 44.497 ± 0.004 Å
• b: 44.497 ± 0.004 Å
• c: 44.497 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 88103 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No