Information card for entry 1570270

Structure parameters

• Formula: C38 H42 Cl2 Cu2 N6 O15
• Calculated formula: C38 H42 Cl2 Cu2 N6 O15
• Title of publication: Deciphering the anisotropic energy harvesting responses of an above room temperature molecular ferroelectric copper(II) complex single crystal.
• Authors of publication: Haldar, Rajashi; Kumar, Ajay; Mandal, Dipankar; Shanmugam, Maheswaran
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 454 - 459
• a: 9.4947 ± 0.0002 Å
• b: 15.7979 ± 0.0003 Å
• c: 14.4936 ± 0.0003 Å
• α: 90°
• β: 93.65 ± 0.002°
• γ: 90°
• Cell volume: 2169.58 ± 0.08 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No