Information card for entry 7248990

Structure parameters

• Formula: C20 H20 Cu2 I2 N2 O2
• Calculated formula: C20 H20 Cu2 I2 N2 O2
• Title of publication: A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).
• Authors of publication: Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 30
• Pages of publication: 20576 - 20584
• a: 8.6998 ± 0.0004 Å
• b: 13.2495 ± 0.0005 Å
• c: 18.6513 ± 0.0008 Å
• α: 90°
• β: 98.923 ± 0.004°
• γ: 90°
• Cell volume: 2123.88 ± 0.16 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No